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

• ChemBase编号: 457577
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC(=O)OCC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C23H28N2O4/c1-4-29-22(28)15-24(3)21(27)13-18-16(2)25(14-17-9-6-5-7-10-17)19-11-8-12-20(26)23(18)19/h5-7,9-10H,4,8,11-15H2,1-3H3
• InChIKey: ZKOGXVJFJBRDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.531656
• LogD (pH = 7.4): 2.531656
• Log P: 2.531656
• 摩尔折射率: 112.3015 cm^3
• 极化性: 42.71382 Å^3
• 极化表面积: 68.61 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.65
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 6