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

• ChemBase编号: 689818
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1cnc(n1)C1CCC1
• InChI: InChI=1S/C18H19FN4O2/c1-11-16(9-23-10-20-17(22-23)12-4-3-5-12)21-18(25-11)14-7-6-13(24-2)8-15(14)19/h6-8,10,12H,3-5,9H2,1-2H3
• InChIKey: BMADKEJCGXIYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclobutyl-1-{[2-(2-fluoro-4-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): 3.334447
• LogD (pH = 7.4): 3.3345745
• Log P: 3.334576
• 摩尔折射率: 112.4908 cm^3
• 极化性: 34.41008 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: 2.55
• LOG S: -3.87
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5