2-(1-methyl-1H-indol-3-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 438655
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1cn(c2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O/c1-3-11-23(14-16-7-6-10-21-13-16)20(24)12-17-15-22(2)19-9-5-4-8-18(17)19/h4-10,13,15H,3,11-12,14H2,1-2H3
• InChIKey: GZQAGSVFJFZLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-methylindol-3-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(1-methyl-1H-indol-3-yl)-N-propyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8876982
• LogD (pH = 7.4): 2.9589632
• Log P: 2.9599726
• 摩尔折射率: 96.6927 cm^3
• 极化性: 38.28568 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.52
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6