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

• ChemBase编号: 336873
• 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)C(CC)C)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2c[nH]c3c2cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H34N4O3/c1-3-19(2)31-17-22(25(32)23(18-31)27(34)30-14-8-4-5-9-15-30)26(33)28-13-12-20-16-29-24-11-7-6-10-21(20)24/h6-7,10-11,16-19,29H,3-5,8-9,12-15H2,1-2H3,(H,28,33)
• InChIKey: VEBOIQDOTBWQGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.591164
• LogD (pH = 7.4): 3.5911653
• Log P: 3.5911653
• 摩尔折射率: 134.2827 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: 2.23
• LOG S: -7.07
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6