Metabolite Roflumilast N-oxide
- Name
- Roflumilast N-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- F08MQ6CZCS
- CAS number
- Not Available
- Weight
- Average: 419.207
Monoisotopic: 418.02986877 - Chemical Formula
- C17H14Cl2F2N2O4
- InChI Key
- PCGSQNPMMSALEJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,24)
- IUPAC Name
- 3,5-dichloro-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido]pyridin-1-ium-1-olate
- SMILES
- [O-][N+]1=CC(Cl)=C(NC(=O)C2=CC(OCC3CC3)=C(OC(F)F)C=C2)C(Cl)=C1
- Reactions
- Roflumilast Roflumilast N-oxide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f6x-9525100000-026a4326d0cbbb7299dc - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.2801134 predictedDarkChem Lite v0.1.0 [M-H]- 189.32271 predictedDeepCCS 1.0 (2019) [M+H]+ 199.3096134 predictedDarkChem Lite v0.1.0 [M+H]+ 191.68071 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.7394134 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.77385 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060590
- ChemSpider
- 13415215
- ChEMBL
- CHEMBL4082392
- ZINC
- ZINC000077312930
- Predicted Properties
Property Value Source Water Solubility 0.0022 mg/mL ALOGPS logP 4.17 ALOGPS logP 2.43 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 13.11 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.5 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 97.23 m3·mol-1 Chemaxon Polarizability 36.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon