N-(2,3-dihydroxypropyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 386378
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(O)CO)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: OCC(CN(C(=O)CC1(CC(=O)N(C1=O)CCC(C)C)c1ccc(cc1)OC)C)O
• InChI: InChI=1S/C22H32N2O6/c1-15(2)9-10-24-20(28)12-22(21(24)29,16-5-7-18(30-4)8-6-16)11-19(27)23(3)13-17(26)14-25/h5-8,15,17,25-26H,9-14H2,1-4H3
• InChIKey: RBFJRNDBWYWOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(2,3-dihydroxypropyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.9830675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3605553
• LogD (pH = 7.4): 0.36055526
• Log P: 0.36055538
• 摩尔折射率: 111.3708 cm^3
• 极化性: 43.521263 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.71
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 8