5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 646202
• 分子式: C16H15ClFN5O3
• 平均质量: 379.7734032
• 单一同位素质量: 379.08474527
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H15ClFN5O3/c1-8(15-20-9(2)21-22-15)19-16(24)13-6-11(26-23-13)7-25-14-4-3-10(18)5-12(14)17/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: YEALWUYKMSBAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.026629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.546001
• LogD (pH = 7.4): 2.536559
• Log P: 2.5464146
• 摩尔折射率: 92.997 cm^3
• 极化性: 34.04153 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.55
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6