1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 438667
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nnc(o1)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H17ClN4O4/c1-9-19-20-14(25-9)7-18-16(23)10-5-15(22)21(8-10)11-3-4-13(24-2)12(17)6-11/h3-4,6,10H,5,7-8H2,1-2H3,(H,18,23)
• InChIKey: ZTCOZIIQPGCCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.479004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5540724
• LogD (pH = 7.4): -0.554104
• Log P: -0.5540719
• 摩尔折射率: 90.3109 cm^3
• 极化性: 34.09919 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5