N-benzyl-1-cyclopropyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 421763
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-27-25(28(34)30-18-21-8-3-1-4-9-21)19-32(24-13-14-24)20-26(27)29(35)31-16-7-12-23(15-17-31)22-10-5-2-6-11-22/h1-6,8-11,19-20,23-24H,7,12-18H2,(H,30,34)
• InChIKey: PQVRIBJOURZHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-4-oxo-5-(4-phenylazepane-1-carbonyl)pyridine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7942233
• LogD (pH = 7.4): 3.7942243
• Log P: 3.7942243
• 摩尔折射率: 136.6046 cm^3
• 极化性: 52.183907 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.82
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6