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

• ChemBase编号: 449275
• 分子式: C16H15ClFN5O2
• 平均质量: 363.7740032
• 单一同位素质量: 363.08983065
• SMILES: n1(c(nc(n1)CC(=O)N)Cc1onc(c1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1c(F)cccc1Cl)Cc1onc(c1)C
• InChI: InChI=1S/C16H15ClFN5O2/c1-9-5-10(25-22-9)6-16-20-15(7-14(19)24)21-23(16)8-11-12(17)3-2-4-13(11)18/h2-5H,6-8H2,1H3,(H2,19,24)
• InChIKey: MCWCJEJHSCFYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2163193
• LogD (pH = 7.4): 2.2163837
• Log P: 2.2163846
• 摩尔折射率: 101.6336 cm^3
• 极化性: 33.327667 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: 0.78
• LOG S: -2.52
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6