N-cyclohexyl-3,5-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 673318
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O/c1-16-11-12-21-20(14-16)17(2)22(25-21)23(27)26(19-9-4-3-5-10-19)15-18-8-6-7-13-24-18/h6-8,11-14,19,25H,3-5,9-10,15H2,1-2H3
• InChIKey: MMXXOXNKGFAMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3,5-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclohexyl-3,5-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-cyclohexyl-3,5-dimethyl-N-(2-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.733537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.686727
• LogD (pH = 7.4): 4.7041597
• Log P: 4.704387
• 摩尔折射率: 108.9239 cm^3
• 极化性: 42.794205 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4