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

• ChemBase编号: 315072
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: N1(C(=O)CC(c2nc(no2)c2nnccc2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H15N5O3/c1-24-14-7-3-2-6-13(14)22-10-11(9-15(22)23)17-19-16(21-25-17)12-5-4-8-18-20-12/h2-8,11H,9-10H2,1H3
• InChIKey: ZXNPRNQREWMIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.450434
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0991352
• LogD (pH = 7.4): 1.099137
• Log P: 1.099137
• 摩尔折射率: 100.6979 cm^3
• 极化性: 33.9378 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: 1.48
• LOG S: -2.92
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4