5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[1-(naphthalen-1-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 673571
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(c(=O)c(C(=O)NC(c2c3c(ccc2)cccc3)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2cccc3c2cccc3)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C29H35N3O3/c1-20(2)17-31-18-25(27(33)26(19-31)29(35)32-15-8-4-5-9-16-32)28(34)30-21(3)23-14-10-12-22-11-6-7-13-24(22)23/h6-7,10-14,18-21H,4-5,8-9,15-17H2,1-3H3,(H,30,34)
• InChIKey: WTPYZUJHKRXLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[1-(naphthalen-1-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[1-(naphthalen-1-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[1-(1-naphthyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.314718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.558191
• LogD (pH = 7.4): 4.558192
• Log P: 4.558192
• 摩尔折射率: 139.363 cm^3
• 极化性: 54.518414 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: 3.68
• LOG S: -7.03
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5