1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 670400
• 分子式: C15H12FN3O3
• 平均质量: 301.2724832
• 单一同位素质量: 301.08626948
• SMILES: n1(c(=O)c(ccc1)OC)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: COc1cccn(c1=O)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C15H12FN3O3/c1-21-12-6-3-7-19(15(12)20)9-13-17-18-14(22-13)10-4-2-5-11(16)8-10/h2-8H,9H2,1H3
• InChIKey: KZOHMLSPWUBUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methoxypyridin-2-one
• 别名: 1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0530925
• LogD (pH = 7.4): 1.0530925
• Log P: 1.0530925
• 摩尔折射率: 89.8438 cm^3
• 极化性: 29.028423 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.02
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4