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

• ChemBase编号: 844550
• 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)N(CCO)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-17(13-20(26)22(2)11-12-24)21-18(9-6-10-19(21)25)23(15)14-16-7-4-3-5-8-16/h3-5,7-8,24H,6,9-14H2,1-2H3
• InChIKey: GTWWNDHADIGIAM-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-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.496308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8608687
• LogD (pH = 7.4): 1.8608687
• Log P: 1.8608687
• 摩尔折射率: 102.9915 cm^3
• 极化性: 38.878803 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6