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

• ChemBase编号: 516493
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(CO)(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(CO)C
• InChI: InChI=1S/C22H26N2O4/c1-21(14-25,15-26)23-19(27)13-22(12-16-8-4-3-5-9-16)17-10-6-7-11-18(17)24(2)20(22)28/h3-11,25-26H,12-15H2,1-2H3,(H,23,27)
• InChIKey: DKQMWFBFCNXNJK-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-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,3-dihydroxy-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-(hydroxymethyl)-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.164346
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1146895
• LogD (pH = 7.4): 1.1146889
• Log P: 1.1146896
• 摩尔折射率: 106.3506 cm^3
• 极化性: 41.2519 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.62
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7