4-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 514601
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(c(o1)C)COc1ccc(n2cnnc2)cc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)COc1ccc(cc1)n1cnnc1)C)F
• InChI: InChI=1S/C20H17FN4O3/c1-13-19(24-20(28-13)17-9-16(26-2)7-8-18(17)21)10-27-15-5-3-14(4-6-15)25-11-22-23-12-25/h3-9,11-12H,10H2,1-2H3
• InChIKey: JMVSBLKYGMDQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-1,2,4-triazole
• 别名: 4-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.575349
• LogD (pH = 7.4): 2.5754843
• Log P: 2.575486
• 摩尔折射率: 122.4165 cm^3
• 极化性: 38.857784 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.85
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6