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

• ChemBase编号: 740430
• 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(n2ncnc2)cc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H17FN4O3/c1-13-19(24-20(28-13)17-8-7-16(26-2)9-18(17)21)10-27-15-5-3-14(4-6-15)25-12-22-11-23-25/h3-9,11-12H,10H2,1-2H3
• InChIKey: XBIDKXZHGFCURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-1,2,4-triazole
• 别名: 1-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-1H-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): 3.171973
• LogD (pH = 7.4): 3.1720707
• Log P: 3.172072
• 摩尔折射率: 111.7877 cm^3
• 极化性: 38.843334 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: 3.34
• LOG S: -4.83
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6