1-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 847273
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C(=O)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1cnc(n1)C(=O)C
• InChI: InChI=1S/C16H15FN4O3/c1-9(22)15-18-8-21(20-15)7-14-10(2)24-16(19-14)12-5-4-11(23-3)6-13(12)17/h4-6,8H,7H2,1-3H3
• InChIKey: IQEAVRMVVQIJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethanone

理论计算性质

JChem

• Log P: 1.8569367
• 摩尔折射率: 105.9299 cm^3
• 极化性: 31.660572 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.469488
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.856932
• LogD (pH = 7.4): 1.8569362

Provided by Chembridge

• Log P: 1.23
• LOG S: -2.66
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0