N,3,5,7-tetramethyl-N-(quinolin-5-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 750143
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C23H23N3O/c1-14-11-15(2)21-19(12-14)16(3)22(25-21)23(27)26(4)13-17-7-5-9-20-18(17)8-6-10-24-20/h5-12,25H,13H2,1-4H3
• InChIKey: DDURSZLWGMQDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-(quinolin-5-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-(quinolin-5-ylmethyl)-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-(5-quinolinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055282
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6943097
• LogD (pH = 7.4): 4.71216
• Log P: 4.7123933
• 摩尔折射率: 109.5513 cm^3
• 极化性: 43.66175 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.49
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3