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

• ChemBase编号: 328329
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(O)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-14(24)12-22-20(26)11-17-15(2)23(13-16-7-4-3-5-8-16)18-9-6-10-19(25)21(17)18/h3-5,7-8,14,24H,6,9-13H2,1-2H3,(H,22,26)
• InChIKey: UPNCQRRGXJKDOY-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-(2-hydroxypropyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-hydroxypropyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.067579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0537677
• LogD (pH = 7.4): 2.0537677
• Log P: 2.0537677
• 摩尔折射率: 102.5136 cm^3
• 极化性: 38.878803 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -4.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6