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

• ChemBase编号: 847103
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: n1(c2c(c(c1C)CC(=O)NCC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-3-21-19(24)12-16-14(2)22(13-15-8-5-4-6-9-15)17-10-7-11-18(23)20(16)17/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,24)
• InChIKey: DSUCXIJUIRHEMP-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-ethylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-ethylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.620983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6841025
• LogD (pH = 7.4): 2.6841025
• Log P: 2.6841025
• 摩尔折射率: 96.5511 cm^3
• 极化性: 36.417915 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.59
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4