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

• ChemBase编号: 515138
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCCO)Cc1ccccc1
• Canonical SMILES: OCCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H24N2O3/c1-23-18-11-6-5-10-17(18)21(20(23)26,14-16-8-3-2-4-9-16)15-19(25)22-12-7-13-24/h2-6,8-11,24H,7,12-15H2,1H3,(H,22,25)
• InChIKey: IAIOEJBVLOLNQZ-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxypropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.495445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5244075
• LogD (pH = 7.4): 1.5244075
• Log P: 1.5244075
• 摩尔折射率: 100.6153 cm^3
• 极化性: 38.78561 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7