1,3,7-trimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 443155
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCc1c(N2CCOCC2)nccc1)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c1-15-6-4-8-18-16(2)20(25(3)19(15)18)22(27)24-14-17-7-5-9-23-21(17)26-10-12-28-13-11-26/h4-9H,10-14H2,1-3H3,(H,24,27)
• InChIKey: CDKLVXPMRMZNTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}indole-2-carboxamide
• 别名: 1,3,7-trimethyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.635113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6420333
• LogD (pH = 7.4): 3.285663
• Log P: 3.3076458
• 摩尔折射率: 112.2485 cm^3
• 极化性: 42.664913 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4