N,3,5-trimethyl-N-(quinoxalin-6-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 616438
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H20N4O/c1-13-4-6-17-16(10-13)14(2)20(24-17)21(26)25(3)12-15-5-7-18-19(11-15)23-9-8-22-18/h4-11,24H,12H2,1-3H3
• InChIKey: RPSMAXAUBDBCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-(quinoxalin-6-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-(quinoxalin-6-ylmethyl)-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-(6-quinoxalinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.746869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3670847
• LogD (pH = 7.4): 3.3671489
• Log P: 3.3671498
• 摩尔折射率: 101.9812 cm^3
• 极化性: 40.965458 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3