2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]acetic acid

• ChemBase编号: 385663
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H22N2O4/c1-22(14-19(25)26)18(24)13-21(12-15-8-4-3-5-9-15)16-10-6-7-11-17(16)23(2)20(21)27/h3-11H,12-14H2,1-2H3,(H,25,26)
• InChIKey: QHPJOGDCKJZPAP-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)-N-methylacetamido]acetic acid
• IUPAC传统名: [2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylacetamido]acetic acid
• 别名: [[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7524977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10812312
• LogD (pH = 7.4): -1.4273463
• Log P: 1.8562092
• 摩尔折射率: 100.4389 cm^3
• 极化性: 38.689156 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.87
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6