3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide

• ChemBase编号: 391539
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c1-3-18(17-8-6-11-21-14-17)22-20(24)10-12-23-15(2)13-16-7-4-5-9-19(16)23/h4-9,11,13-14,18H,3,10,12H2,1-2H3,(H,22,24)
• InChIKey: VWMMBRBGGAIRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-(1-pyridin-3-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.570412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0040488
• LogD (pH = 7.4): 3.0719163
• Log P: 3.0728729
• 摩尔折射率: 96.0923 cm^3
• 极化性: 38.288544 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.46
• LOG S: -3.2
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6