1-(3,4-difluorophenyl)-5-(dimethyl-1,2-oxazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 531837
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: c1(nc(nn1c1cc(c(cc1)F)F)C1CCOCC1)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1nc(nn1c1ccc(c(c1)F)F)C1CCOCC1)C
• InChI: InChI=1S/C18H18F2N4O2/c1-10-16(11(2)26-23-10)18-21-17(12-5-7-25-8-6-12)22-24(18)13-3-4-14(19)15(20)9-13/h3-4,9,12H,5-8H2,1-2H3
• InChIKey: GGGGHHDXUJYPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-5-(dimethyl-1,2-oxazol-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-difluorophenyl)-5-(dimethyl-1,2-oxazol-4-yl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(3,4-difluorophenyl)-5-(3,5-dimethylisoxazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3067083
• LogD (pH = 7.4): 3.306728
• Log P: 3.3067281
• 摩尔折射率: 103.6865 cm^3
• 极化性: 34.8126 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3