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

• ChemBase编号: 793292
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2c[nH]c3c2cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H34N4O3/c1-19(2)16-30-17-22(25(32)23(18-30)27(34)31-13-7-3-4-8-14-31)26(33)28-12-11-20-15-29-24-10-6-5-9-21(20)24/h5-6,9-10,15,17-19,29H,3-4,7-8,11-14,16H2,1-2H3,(H,28,33)
• InChIKey: NSGDWGGNPIDVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.539562
• LogD (pH = 7.4): 3.539563
• Log P: 3.539563
• 摩尔折射率: 134.3355 cm^3
• 极化性: 52.206127 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -7.36
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6