4-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]butanoic acid

• ChemBase编号: 681260
• 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)(CC(=O)N(CCCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C23H26N2O4/c1-24(14-8-13-21(27)28)20(26)16-23(15-17-9-4-3-5-10-17)18-11-6-7-12-19(18)25(2)22(23)29/h3-7,9-12H,8,13-16H2,1-2H3,(H,27,28)
• InChIKey: QYTYQQPDUDJTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]butanoic acid
• IUPAC传统名: 4-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylacetamido]butanoic acid
• 别名: 4-[[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl](methyl)amino]butanoic acid

理论计算性质

JChem

• Acid pKa: 4.022238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8937373
• LogD (pH = 7.4): -0.7642944
• Log P: 2.3818831
• 摩尔折射率: 109.8933 cm^3
• 极化性: 42.366226 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 8