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

• ChemBase编号: 380302
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nonc1C)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2nonc2C)C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C23H30N4O5/c1-15(2)10-11-27-21(29)13-23(22(27)30,17-6-8-18(31-5)9-7-17)12-20(28)26(4)14-19-16(3)24-32-25-19/h6-9,15H,10-14H2,1-5H3
• InChIKey: PYELAWBJUNEQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2071527
• LogD (pH = 7.4): 1.2071527
• Log P: 1.2071527
• 摩尔折射率: 118.1685 cm^3
• 极化性: 45.08283 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.17
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7