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

• ChemBase编号: 495606
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c25-19(12-16-14-22-18-6-2-1-5-17(16)18)23-13-15-4-3-7-21-20(15)24-8-10-26-11-9-24/h1-7,14,22H,8-13H2,(H,23,25)
• InChIKey: OIBLOVVDAFVWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.42508 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
• Acid pKa: 15.346108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4516271
• LogD (pH = 7.4): 2.0953047
• Log P: 2.1172912
• 摩尔折射率: 101.4433 cm^3

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.95