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

• ChemBase编号: 648026
• 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)NCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O4/c1-24-18-11-6-5-10-17(18)22(21(24)28,14-16-8-3-2-4-9-16)15-19(25)23-13-7-12-20(26)27/h2-6,8-11H,7,12-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: XJQCRUQJYODUDT-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)acetamido]butanoic acid
• IUPAC传统名: 4-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)acetamido]butanoic acid
• 别名: 4-{[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.9400158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5910558
• LogD (pH = 7.4): -1.0342519
• Log P: 2.1582072
• 摩尔折射率: 104.9966 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.58
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8