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

• ChemBase编号: 418335
• 分子式: C33H33N3O3
• 平均质量: 519.63342
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-2,2-diphenyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-2,2-diphenyl-N-[4-(2-pyridinylmethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1352005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.032433
• LogD (pH = 7.4): 5.0402074
• Log P: 5.0403075
• 摩尔折射率: 151.3508 cm^3
• 极化性: 58.99603 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9