2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 837320
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(CO)(C)C)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-21(2,15-25)23-19(26)14-22(13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)24(3)20(22)27/h4-12,25H,13-15H2,1-3H3,(H,23,26)
• InChIKey: CHDHBNFLRGMZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.692914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1615994
• LogD (pH = 7.4): 2.1615994
• Log P: 2.1615994
• 摩尔折射率: 104.8069 cm^3
• 极化性: 40.627346 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6