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

• ChemBase编号: 483228
• 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)N(C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N(C)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-14-16(12-19(24)21(2)3)20-17(10-7-11-18(20)23)22(14)13-15-8-5-4-6-9-15/h4-6,8-9H,7,10-13H2,1-3H3
• InChIKey: AFZLLCZYPLIFII-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,N-dimethylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N,N-dimethylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5509708
• LogD (pH = 7.4): 2.5509708
• Log P: 2.5509708
• 摩尔折射率: 96.6992 cm^3
• 极化性: 36.41791 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4