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

• ChemBase编号: 462260
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CO)(C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)(C)C
• InChI: InChI=1S/C22H28N2O3/c1-15-17(12-20(27)23-22(2,3)14-25)21-18(10-7-11-19(21)26)24(15)13-16-8-5-4-6-9-16/h4-6,8-9,25H,7,10-14H2,1-3H3,(H,23,27)
• InChIKey: JWDADVFXKIDSIW-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-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.268358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3343444
• LogD (pH = 7.4): 2.3343444
• Log P: 2.3343444
• 摩尔折射率: 107.1518 cm^3
• 极化性: 40.719765 Å^3
• 极化表面积: 71.33 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: 2
• Log P: 2.47
• LOG S: -4.72
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6