2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]-N-methylacetamide

• ChemBase编号: 541178
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(=O)NC)Cc1ccccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-22-19(26)14-23-18(25)13-21(12-15-8-4-3-5-9-15)16-10-6-7-11-17(16)24(2)20(21)27/h3-11H,12-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: YYFAUTRGNYJOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]-N-methylacetamide
• IUPAC传统名: 2-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)acetamido]-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(methylamino)-2-oxoethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.989262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0492666
• LogD (pH = 7.4): 1.0492656
• Log P: 1.0492666
• 摩尔折射率: 102.2611 cm^3
• 极化性: 39.37813 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6