N-ethyl-N-(2-hydroxyethyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 336730
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCO)CC)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)CCC(C)C)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C22H32N2O5/c1-5-23(12-13-25)19(26)14-22(17-6-8-18(29-4)9-7-17)15-20(27)24(21(22)28)11-10-16(2)3/h6-9,16,25H,5,10-15H2,1-4H3
• InChIKey: QJBUNTFSEVBIBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3476982
• LogD (pH = 7.4): 1.3476982
• Log P: 1.3476982
• 摩尔折射率: 110.1569 cm^3
• 极化性: 42.87237 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7