3-(2-methyl-1H-indol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

• ChemBase编号: 385560
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-4-18(19-13-15(2)9-11-22-19)23-21(25)10-12-24-16(3)14-17-7-5-6-8-20(17)24/h5-9,11,13-14,18H,4,10,12H2,1-3H3,(H,23,25)
• InChIKey: QUWWOZDXSLAQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.957783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7427883
• LogD (pH = 7.4): 3.8188858
• Log P: 3.8199553
• 摩尔折射率: 100.6864 cm^3
• 极化性: 40.054634 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: 3.96
• LOG S: -3.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6