N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenylacetamide

• ChemBase ID: 441505
• Molecular Formular: C35H37N3O4
• Molecular Mass: 563.68598
• Monoisotopic Mass: 563.27840668
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C35H37N3O4/c1-41-32-24-26(18-19-31(32)42-23-20-29-16-8-10-21-36-29)25-38(30-17-9-11-22-37-34(30)39)35(40)33(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-16,18-19,21,24,30,33H,9,11,17,20,22-23,25H2,1H3,(H,37,39)/t30-/m0/s1
• InChIKey: OAPIZLRLUDGOLY-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenylacetamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenylacetamide
• Synonyms: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.931701
• LogD (pH = 7.4): 5.1166396
• Log P: 5.119649
• Molar Refractivity: 162.5134 cm^3
• Polarizability: 63.273697 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.73
• LOG S: -6.74
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10