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

• ChemBase编号: 775431
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC(C(=O)O)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)(C)C)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O4/c1-22(2,21(28)29)24-19(26)13-14-23(15-16-9-5-4-6-10-16)17-11-7-8-12-18(17)25(3)20(23)27/h4-12H,13-15H2,1-3H3,(H,24,26)(H,28,29)
• InChIKey: GULBWGSRAUUTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]-2-methylpropanoic acid
• IUPAC传统名: 2-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanamido]-2-methylpropanoic acid
• 别名: 2-{[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanoyl]amino}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.484539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.072091
• LogD (pH = 7.4): -0.30131558
• Log P: 3.0786319
• 摩尔折射率: 109.3504 cm^3
• 极化性: 42.366295 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.53
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7