N-[(3S)-2-oxoazepan-3-yl]-4-(2-oxopyrrolidin-1-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 421352
• 分子式: C30H32N4O4
• 平均质量: 512.59948
• 单一同位素质量: 512.24235552
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H32N4O4/c35-28-8-5-19-33(28)25-13-11-23(12-14-25)30(37)34(27-7-2-4-18-32-29(27)36)20-22-9-15-26(16-10-22)38-21-24-6-1-3-17-31-24/h1,3,6,9-17,27H,2,4-5,7-8,18-21H2,(H,32,36)/t27-/m0/s1
• InChIKey: BHNPBBOTRFYCFW-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-4-(2-oxopyrrolidin-1-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-4-(2-oxopyrrolidin-1-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-4-(2-oxo-1-pyrrolidinyl)-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.703376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7042568
• LogD (pH = 7.4): 2.712031
• Log P: 2.7121313
• 摩尔折射率: 143.5041 cm^3
• 极化性: 55.16739 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.68
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8