5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 659769
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-4-5-18-17(11-15)12-19(24-18)21(26)23-14-20(16-3-2-6-22-13-16)25-7-9-27-10-8-25/h2-6,11-13,20,24H,7-10,14H2,1H3,(H,23,26)
• InChIKey: ZZLRPQTZKYIUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.629071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6560994
• LogD (pH = 7.4): 1.9412849
• Log P: 1.9464585
• 摩尔折射率: 105.2578 cm^3
• 极化性: 41.372334 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.41
• LOG S: -1.76
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5