2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-(5-ethyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 510799
• 分子式: C16H15ClFN5O2
• 平均质量: 363.7740032
• 单一同位素质量: 363.08983065
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1c(Cl)cccc1F)c1noc(c1)CC
• Canonical SMILES: CCc1onc(c1)c1nc(nn1Cc1c(F)cccc1Cl)CC(=O)N
• InChI: InChI=1S/C16H15ClFN5O2/c1-2-9-6-13(22-25-9)16-20-15(7-14(19)24)21-23(16)8-10-11(17)4-3-5-12(10)18/h3-6H,2,7-8H2,1H3,(H2,19,24)
• InChIKey: DEAFSZOZJYNSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-(5-ethyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-5-(5-ethylisoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.124082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2140975
• LogD (pH = 7.4): 3.2140985
• Log P: 3.2140987
• 摩尔折射率: 112.4053 cm^3
• 极化性: 34.05181 Å^3
• 极化表面积: 99.83 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.01
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6