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

• ChemBase编号: 712493
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C21H24N2O2/c1-14-17(12-20(25)22-16-10-11-16)21-18(8-5-9-19(21)24)23(14)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,22,25)
• InChIKey: GXLACFPTZIXGDM-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-cyclopropylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-cyclopropylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.472352
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7928593
• LogD (pH = 7.4): 2.7928593
• Log P: 2.7928593
• 摩尔折射率: 99.0137 cm^3
• 极化性: 37.530235 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: 2.5
• LOG S: -4.96
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5