N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 678883
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-10-14(20-24-19-10)7-15(22)18-12-6-16(23)21(9-12)8-11-4-2-3-5-13(11)17/h2-5,12H,6-9H2,1H3,(H,18,22)
• InChIKey: CTJBCIXWPPNWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.086004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7059588
• LogD (pH = 7.4): 0.7059587
• Log P: 0.70595884
• 摩尔折射率: 88.1928 cm^3
• 极化性: 33.363354 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.76
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5