1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole

• ChemBase编号: 410684
• 分子式: C16H16F2N4O
• 平均质量: 318.3212464
• 单一同位素质量: 318.12921759
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1nc(nc1)CCC
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H16F2N4O/c1-3-4-15-19-9-22(21-15)8-14-10(2)23-16(20-14)11-5-12(17)7-13(18)6-11/h5-7,9H,3-4,8H2,1-2H3
• InChIKey: OQJBFWMQLDWGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6112459
• LogD (pH = 7.4): 3.6114016
• Log P: 3.6114035
• 摩尔折射率: 103.4717 cm^3
• 极化性: 30.486126 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.4
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5