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

• ChemBase编号: 412174
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O4/c1-23-17-11-7-6-10-16(17)21(20(23)26,12-15-8-4-3-5-9-15)13-18(24)22-14-19(25)27-2/h3-11H,12-14H2,1-2H3,(H,22,24)
• InChIKey: NMOHASRZDBRLEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.590882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7784271
• LogD (pH = 7.4): 1.7784247
• Log P: 1.7784272
• 摩尔折射率: 100.3113 cm^3
• 极化性: 38.93964 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7