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

• ChemBase编号: 609482
• 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)(CCC(=O)N(CC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H24N2O4/c1-23(15-20(26)27)19(25)12-13-22(14-16-8-4-3-5-9-16)17-10-6-7-11-18(17)24(2)21(22)28/h3-11H,12-15H2,1-2H3,(H,26,27)
• InChIKey: BXGNCQAHPOLQTD-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)-N-methylpropanamido]acetic acid
• IUPAC传统名: [3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylpropanamido]acetic acid
• 别名: [[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanoyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5067215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31556037
• LogD (pH = 7.4): -1.0725912
• Log P: 2.300778
• 摩尔折射率: 105.0399 cm^3
• 极化性: 40.52742 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7