2-(1-methyl-1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 513391
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-24-15-17(18-6-2-3-7-19(18)24)13-20(26)23-14-16-5-4-8-22-21(16)25-9-11-27-12-10-25/h2-8,15H,9-14H2,1H3,(H,23,26)
• InChIKey: AJUYGZNEPMFJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1-methylindol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.47668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6753032
• LogD (pH = 7.4): 2.3189807
• Log P: 2.3409672
• 摩尔折射率: 106.34 cm^3
• 极化性: 41.18703 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: 2.05
• LOG S: -4.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5