2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(4-hydroxybutyl)acetamide

• ChemBase编号: 497391
• 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)NCCCCO)Cc1ccccc1
• Canonical SMILES: OCCCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H26N2O3/c1-24-19-12-6-5-11-18(19)22(21(24)27,15-17-9-3-2-4-10-17)16-20(26)23-13-7-8-14-25/h2-6,9-12,25H,7-8,13-16H2,1H3,(H,23,26)
• InChIKey: YRRDSBQBRQBZQU-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-(4-hydroxybutyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(4-hydroxybutyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(4-hydroxybutyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.538457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0417702
• LogD (pH = 7.4): 2.0417702
• Log P: 2.0417702
• 摩尔折射率: 105.2599 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8