1,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 836751
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C23H23N3O2/c1-15-7-9-18-14-20(26(3)19(18)13-15)23(27)24-11-12-28-21-6-4-5-17-10-8-16(2)25-22(17)21/h4-10,13-14H,11-12H2,1-3H3,(H,24,27)
• InChIKey: RQXNXLAXVGPPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}indole-2-carboxamide
• 别名: 1,6-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.901576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7325952
• LogD (pH = 7.4): 3.7364478
• Log P: 3.7364972
• 摩尔折射率: 110.0 cm^3
• 极化性: 44.291687 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.9
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5