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

• ChemBase编号: 644268
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: Cc1oc(nc1Cn1cnc(n1)C1CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H14F2N4O/c1-9-14(7-22-8-19-15(21-22)10-2-3-10)20-16(23-9)11-4-12(17)6-13(18)5-11/h4-6,8,10H,2-3,7H2,1H3
• InChIKey: VJTMRFJDCIQSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopropyl-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 3.2572606
• LogD (pH = 7.4): 3.25739
• Log P: 3.2573917
• 摩尔折射率: 101.643 cm^3
• 极化性: 29.777626 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4