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

• ChemBase编号: 483514
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCNC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-16(26)23-12-13-24-20(27)15-22(14-17-8-4-3-5-9-17)18-10-6-7-11-19(18)25(2)21(22)28/h3-11H,12-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ZCEQKECWPQJGAN-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-(2-acetamidoethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-acetamidoethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.279353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1764126
• LogD (pH = 7.4): 1.1764126
• Log P: 1.1764126
• 摩尔折射率: 106.8512 cm^3
• 极化性: 41.218277 Å^3
• 极化表面积: 78.51 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: 1.31
• LOG S: -3.08
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7