N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 401665
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)C1CCCCCN1C)c([nH]2)C
• InChI: InChI=1S/C20H26N4O/c1-14-16(17-12-15(13-21)7-8-18(17)23-14)9-10-22-20(25)19-6-4-3-5-11-24(19)2/h7-8,12,19,23H,3-6,9-11H2,1-2H3,(H,22,25)
• InChIKey: ZUVPQVCGYGYCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.797608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0317605
• LogD (pH = 7.4): 1.8028842
• Log P: 2.7593312
• 摩尔折射率: 100.6053 cm^3
• 极化性: 39.56632 Å^3
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 4