ethyl 2-{2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate

• ChemBase编号: 326459
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC(=O)OCC)C)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H24N2O6/c1-5-27-17(24)12-20(2)15(22)10-19(11-16(23)21(3)18(19)25)13-7-6-8-14(9-13)26-4/h6-9H,5,10-12H2,1-4H3
• InChIKey: UOXWBKBUOHQIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate
• IUPAC传统名: ethyl 2-{2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate
• 别名: ethyl N-{[3-(3-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 18.63447
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.050759513
• LogD (pH = 7.4): 0.050759528
• Log P: 0.050759528
• 摩尔折射率: 96.2961 cm^3
• 极化性: 37.55642 Å^3
• 极化表面积: 93.22 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.62
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 5