5-(2,4-difluorophenoxymethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 324399
• 分子式: C16H15F2N5O3S
• 平均质量: 395.3838064
• 单一同位素质量: 395.08636681
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C16H15F2N5O3S/c1-23-9-20-21-16(23)27-5-4-19-15(24)13-7-11(26-22-13)8-25-14-3-2-10(17)6-12(14)18/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,24)
• InChIKey: UKACARFEWBNROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5692867
• LogD (pH = 7.4): 1.5694135
• Log P: 1.5694218
• 摩尔折射率: 97.0813 cm^3
• 极化性: 34.94252 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.86
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8