5-(azepane-1-carbonyl)-N-methyl-1-(2-methylpropyl)-4-oxo-N-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 607476
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c(=O)c(C(=O)N(Cc2c3c(nccc3)ccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2cccc3c2cccn3)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C28H34N4O3/c1-20(2)16-31-18-23(26(33)24(19-31)28(35)32-14-6-4-5-7-15-32)27(34)30(3)17-21-10-8-12-25-22(21)11-9-13-29-25/h8-13,18-20H,4-7,14-17H2,1-3H3
• InChIKey: SCCWNXCOZHMHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-methyl-1-(2-methylpropyl)-4-oxo-N-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-methyl-1-(2-methylpropyl)-4-oxo-N-(quinolin-5-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-N-methyl-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5153859
• LogD (pH = 7.4): 3.5332377
• Log P: 3.5334706
• 摩尔折射率: 137.312 cm^3
• 极化性: 53.618057 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -4.53
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5