5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 409701
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(Cc1c2c(ccc1)cccc2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(Cc2cccc3c2cccc3)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H35N3O3/c1-4-21(2)32-19-25(27(33)26(20-32)29(35)31-16-9-5-6-10-17-31)28(34)30(3)18-23-14-11-13-22-12-7-8-15-24(22)23/h7-8,11-15,19-21H,4-6,9-10,16-18H2,1-3H3
• InChIKey: ZMAIUDWZIASGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-methyl-N-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.416894
• LogD (pH = 7.4): 4.416895
• Log P: 4.416895
• 摩尔折射率: 139.7881 cm^3
• 极化性: 54.518726 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.43
• LOG S: -4.79
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5