N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide

• ChemBase ID: 418335
• Molecular Formular: C33H33N3O3
• Molecular Mass: 519.63342
• Monoisotopic Mass: 519.25219193
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C(c1ccccc1)c1ccccc1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C33H33N3O3/c37-32-30(16-8-10-22-35-32)36(23-25-17-19-29(20-18-25)39-24-28-15-7-9-21-34-28)33(38)31(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-7,9,11-15,17-21,30-31H,8,10,16,22-24H2,(H,35,37)/t30-/m0/s1
• InChIKey: GFRCGEXJAZUBDC-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-2,2-diphenyl-N-[4-(2-pyridinylmethoxy)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1352005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.032433
• LogD (pH = 7.4): 5.0402074
• Log P: 5.0403075
• Molar Refractivity: 151.3508 cm^3
• Polarizability: 58.99603 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.67
• LOG S: -6.71
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9