N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 761952
• 分子式: C15H11F3N4O2S
• 平均质量: 368.3336496
• 单一同位素质量: 368.05548127
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N4O2S/c1-8-20-12(22-24-8)6-19-13(23)11-7-25-14(21-11)9-2-4-10(5-3-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,23)
• InChIKey: ZQRBRUJXKRAWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.46341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1120777
• LogD (pH = 7.4): 3.112078
• Log P: 3.112078
• 摩尔折射率: 95.1249 cm^3
• 极化性: 30.868639 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5