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

• ChemBase编号: 554427
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: n1(c2c(c(c1C)CC(=O)NC(C1CC1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC(C1CC1)C
• InChI: InChI=1S/C23H28N2O2/c1-15(18-11-12-18)24-22(27)13-19-16(2)25(14-17-7-4-3-5-8-17)20-9-6-10-21(26)23(19)20/h3-5,7-8,15,18H,6,9-14H2,1-2H3,(H,24,27)
• InChIKey: KXHQRNFVWWNSIN-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-(1-cyclopropylethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1-cyclopropylethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1-cyclopropylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.540366
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.524447
• LogD (pH = 7.4): 3.524447
• Log P: 3.524447
• 摩尔折射率: 108.1633 cm^3
• 极化性: 41.21594 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.46
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6