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

• ChemBase编号: 825252
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cnc(n1)C1CC1)F
• InChI: InChI=1S/C17H17FN4O2/c1-10-15(8-22-9-19-16(21-22)11-3-4-11)20-17(24-10)13-7-12(23-2)5-6-14(13)18/h5-7,9,11H,3-4,8H2,1-2H3
• InChIKey: POCHLDUYOSZCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopropyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 2.914208
• LogD (pH = 7.4): 2.9143353
• Log P: 2.9143367
• 摩尔折射率: 107.8898 cm^3
• 极化性: 32.58183 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.98
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5