2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 361428
• 分子式: C22H26ClN3O5
• 平均质量: 447.91194
• 单一同位素质量: 447.15609863
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C(c1nocc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C(c1nocc1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C22H26ClN3O5/c1-15(18-9-12-31-24-18)25(2)19(27)13-22(16-7-4-5-8-17(16)23)14-20(28)26(21(22)29)10-6-11-30-3/h4-5,7-9,12,15H,6,10-11,13-14H2,1-3H3
• InChIKey: IWSZJIQAFSLHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.559086
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5840288
• LogD (pH = 7.4): 1.5840291
• Log P: 1.5840291
• 摩尔折射率: 114.9706 cm^3
• 极化性: 44.266026 Å^3
• 极化表面积: 92.95 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: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.45
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 8