1,7-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 638675
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCC(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H26N4O2/c1-16-5-3-6-17-13-19(25(2)21(16)17)22(27)24-15-20(18-7-4-8-23-14-18)26-9-11-28-12-10-26/h3-8,13-14,20H,9-12,15H2,1-2H3,(H,24,27)
• InChIKey: IWBSAQRECBCMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.078848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.878154
• LogD (pH = 7.4): 2.1649237
• Log P: 2.1701345
• 摩尔折射率: 110.1545 cm^3
• 极化性: 43.135742 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.01
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5