Metabolite Ketoconazole ketone intermediate
- Name
- Ketoconazole ketone intermediate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 547.43
Monoisotopic: 546.1436754 - Chemical Formula
- C26H28Cl2N4O5
- InChI Key
- WRXYXASCDATMCG-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H28Cl2N4O5/c1-18(33)30-8-10-31(11-9-30)20-3-5-21(6-4-20)35-14-22-15-36-26(37-22,16-32-17-29-13-25(32)34)23-7-2-19(27)12-24(23)28/h2-7,12,17,22H,8-11,13-16H2,1H3
- IUPAC Name
- 1-[(4-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl]-4,5-dihydro-1H-imidazol-5-one
- SMILES
- CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NCC3=O)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
- Reactions
- Ketoconazole Ketoconazole epoxide intermediate
- Ketoconazole epoxide intermediate Ketoconazole ketone intermediate
- Ketoconazole ketone intermediate Ketoconazole ketone hydroxyl intermediate
- Ketoconazole ketone hydroxyl intermediate M2 (Ketoconazole)
- Ketoconazole ketone hydroxyl intermediate M5 (Ketoconazole)
- Ketoconazole ketone intermediate Ketoconazole ketone hydroxyl intermediate
- Ketoconazole epoxide intermediate Ketoconazole dihydroxyl intermediate
- Ketoconazole dihydroxyl intermediate M5' (Ketoconazole)
- Ketoconazole dihydroxyl intermediate M3 (Ketoconazole)
- M3 (Ketoconazole) M4 (Ketoconazole)
- Ketoconazole epoxide intermediate Ketoconazole ketone intermediate
- Ketoconazole Ketoconazole epoxide intermediate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.55194 predictedDeepCCS 1.0 (2019) [M+H]+ 214.93523 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.5411 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.18 Chemaxon pKa (Strongest Acidic) 10.22 Chemaxon pKa (Strongest Basic) 4.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 83.91 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 138.99 m3·mol-1 Chemaxon Polarizability 55.52 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon