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

• ChemBase编号: 473035
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1)cccc2
• InChI: InChI=1S/C29H35N3O4/c1-20(2)17-31-18-24(27(33)25(19-31)29(35)32-14-8-4-5-9-15-32)28(34)30-16-23-22-11-7-6-10-21(22)12-13-26(23)36-3/h6-7,10-13,18-20H,4-5,8-9,14-17H2,1-3H3,(H,30,34)
• InChIKey: BFHLYAUXULXYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.230624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9839444
• LogD (pH = 7.4): 3.9839454
• Log P: 3.9839454
• 摩尔折射率: 141.4074 cm^3
• 极化性: 55.17994 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.46
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5