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

• ChemBase编号: 676031
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(C(=O)O)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC(C(=O)O)(C)C
• InChI: InChI=1S/C22H24N2O4/c1-21(2,20(27)28)23-18(25)14-22(13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)24(3)19(22)26/h4-12H,13-14H2,1-3H3,(H,23,25)(H,27,28)
• InChIKey: HAAMLNGHEURTRY-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]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)acetamido]-2-methylpropanoic acid
• 别名: 2-{[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.7164369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8511352
• LogD (pH = 7.4): -0.66471374
• Log P: 2.6340632
• 摩尔折射率: 104.7494 cm^3
• 极化性: 40.527355 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: 2.61
• LOG S: -4.2
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6