2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide

• ChemBase编号: 837983
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(CO)(CO)CO)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(CO)CO
• InChI: InChI=1S/C22H26N2O5/c1-24-18-10-6-5-9-17(18)22(20(24)29,11-16-7-3-2-4-8-16)12-19(28)23-21(13-25,14-26)15-27/h2-10,25-27H,11-15H2,1H3,(H,23,28)
• InChIKey: CESAPPHNDRLZBW-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-(hydroxymethyl)propan-2-yl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.465922
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.0677795
• LogD (pH = 7.4): 0.067776255
• Log P: 0.06777957
• 摩尔折射率: 107.8943 cm^3
• 极化性: 41.888275 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.77
• LOG S: -3.62
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 8