2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-propylacetamide

• ChemBase编号: 454034
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: n1(c2c(c(c1C)CC(=O)NCCC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-3-12-22-20(25)13-17-15(2)23(14-16-8-5-4-6-9-16)18-10-7-11-19(24)21(17)18/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,22,25)
• InChIKey: QMDMSJBHIQXIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-propylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-propylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.645732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.206625
• LogD (pH = 7.4): 3.206625
• Log P: 3.206625
• 摩尔折射率: 101.0751 cm^3
• 极化性: 38.260906 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.0
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4