N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 448009
• 分子式: C15H10F3N3O2S
• 平均质量: 353.3190096
• 单一同位素质量: 353.04458224
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1oncc1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCc1ccno1
• InChI: InChI=1S/C15H10F3N3O2S/c16-15(17,18)10-3-1-9(2-4-10)14-21-12(8-24-14)13(22)19-7-11-5-6-20-23-11/h1-6,8H,7H2,(H,19,22)
• InChIKey: QNRCSTMYHACXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.003843
• LogD (pH = 7.4): 3.0038435
• Log P: 3.0038435
• 摩尔折射率: 91.8769 cm^3
• 极化性: 29.916494 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5