5-chloro-3-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 691981
• 分子式: C29H31ClN4O3
• 平均质量: 519.03444
• 单一同位素质量: 518.20846855
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C29H31ClN4O3/c1-21-26-18-23(30)8-9-27(26)32-28(21)29(35)34(20-24-6-2-3-10-31-24)19-22-5-4-7-25(17-22)37-16-13-33-11-14-36-15-12-33/h2-10,17-18,32H,11-16,19-20H2,1H3
• InChIKey: LJNZOAKZQQWEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1607258
• LogD (pH = 7.4): 4.2903347
• Log P: 4.362686
• 摩尔折射率: 145.8427 cm^3
• 极化性: 57.181377 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.83
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9