3,5,7-trimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 444454
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1ccncc1)C
• InChI: InChI=1S/C22H27N3O/c1-14(2)12-25(13-18-6-8-23-9-7-18)22(26)21-17(5)19-11-15(3)10-16(4)20(19)24-21/h6-11,14,24H,12-13H2,1-5H3
• InChIKey: RMRQURALCJEIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-isobutyl-3,5,7-trimethyl-N-(4-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.049391
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.471769
• LogD (pH = 7.4): 4.5797496
• Log P: 4.5813694
• 摩尔折射率: 107.2173 cm^3
• 极化性: 41.605766 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5