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

• ChemBase编号: 345933
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: N(C(=O)c1ccc(N2CCOCC2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)N1CCOCC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C30H34N4O4/c35-29-28(6-2-4-16-32-29)34(30(36)24-9-11-26(12-10-24)33-17-19-37-20-18-33)21-23-7-13-27(14-8-23)38-22-25-5-1-3-15-31-25/h1,3,5,7-15,28H,2,4,6,16-22H2,(H,32,35)/t28-/m0/s1
• InChIKey: OWHMBAKIVGRQSG-NDEPHWFRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2650197
• LogD (pH = 7.4): 3.272795
• Log P: 3.2728953
• 摩尔折射率: 146.133 cm^3
• 极化性: 55.80129 Å^3
• 极化表面积: 84.0 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: 3.46
• LOG S: -5.4
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8