1-(3-chloro-4-methoxyphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 720625
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: n1c(noc1C1CN(C(=O)C1)c1cc(c(cc1)OC)Cl)c1nnccc1
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H14ClN5O3/c1-25-14-5-4-11(8-12(14)18)23-9-10(7-15(23)24)17-20-16(22-26-17)13-3-2-6-19-21-13/h2-6,8,10H,7,9H2,1H3
• InChIKey: ZPMVTVUQLQLFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• 别名: 1-(3-chloro-4-methoxyphenyl)-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.498262
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6633233
• LogD (pH = 7.4): 1.6633251
• Log P: 1.6633251
• 摩尔折射率: 105.5027 cm^3
• 极化性: 35.874542 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4