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

• ChemBase编号: 441985
• 分子式: C21H25ClN4O5
• 平均质量: 448.9
• 单一同位素质量: 448.1513476
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1nonc1C)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1nonc1C)C)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O5/c1-14-17(24-31-23-14)13-25(2)18(27)11-21(15-7-4-5-8-16(15)22)12-19(28)26(20(21)29)9-6-10-30-3/h4-5,7-8H,6,9-13H2,1-3H3
• InChIKey: LRUJQCLNKZXXHD-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-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: 18.559092
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3709348
• LogD (pH = 7.4): 0.37093484
• Log P: 0.37093484
• 摩尔折射率: 113.9968 cm^3
• 极化性: 43.367767 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: 1.52
• LOG S: -2.56
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8