methyl 2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]acetate

• ChemBase编号: 538566
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(=O)OC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-14-16(11-19(25)22-12-20(26)27-2)21-17(9-6-10-18(21)24)23(14)13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3,(H,22,25)
• InChIKey: CIHAZAYOIMGERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]acetate
• IUPAC传统名: methyl 2-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetamido]acetate
• 别名: methyl N-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]glycinate

理论计算性质

JChem

• Acid pKa: 12.558878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.951172
• LogD (pH = 7.4): 1.9511694
• Log P: 1.9511721
• 摩尔折射率: 102.6562 cm^3
• 极化性: 39.037056 Å^3
• 极化表面积: 77.4 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.87
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6