4-(2,4-difluoro-3-methoxyphenyl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 378396
• 分子式: C15H14F2N4O2
• 平均质量: 320.2940664
• 单一同位素质量: 320.10848215
• SMILES: c1(nnn(c1)Cc1c(onc1C)C)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1nnn(c1)Cc1c(C)noc1C
• InChI: InChI=1S/C15H14F2N4O2/c1-8-11(9(2)23-19-8)6-21-7-13(18-20-21)10-4-5-12(16)15(22-3)14(10)17/h4-5,7H,6H2,1-3H3
• InChIKey: WWUCSICTZWMUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3-triazole
• 别名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6009405
• LogD (pH = 7.4): 2.6009877
• Log P: 2.6009884
• 摩尔折射率: 90.7744 cm^3
• 极化性: 30.036062 Å^3
• 极化表面积: 65.97 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: 2.07
• LOG S: -3.3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4