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

• ChemBase编号: 562942
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C20H20N2O4/c1-22-16-10-6-5-9-15(16)20(19(22)26,11-14-7-3-2-4-8-14)12-17(23)21-13-18(24)25/h2-10H,11-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: BANNMQMDLWQCCJ-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]acetic acid
• IUPAC传统名: [2-(3-benzyl-1-methyl-2-oxoindol-3-yl)acetamido]acetic acid
• 别名: {[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6999671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16630596
• LogD (pH = 7.4): -1.6729536
• Log P: 1.6325332
• 摩尔折射率: 95.5422 cm^3
• 极化性: 36.851715 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6