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

• ChemBase编号: 452344
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(CO)CO)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CO
• InChI: InChI=1S/C21H24N2O4/c1-23-18-10-6-5-9-17(18)21(20(23)27,11-15-7-3-2-4-8-15)12-19(26)22-16(13-24)14-25/h2-10,16,24-25H,11-14H2,1H3,(H,22,26)
• InChIKey: ZXENYHSRUNKHNG-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-dihydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,3-dihydroxypropan-2-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.501431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8341128
• LogD (pH = 7.4): 0.8341126
• Log P: 0.8341129
• 摩尔折射率: 101.7124 cm^3
• 极化性: 39.41276 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: 1.56
• LOG S: -3.22
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7