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

• ChemBase编号: 851579
• 分子式: C16H13F3N4O3S
• 平均质量: 398.3596296
• 单一同位素质量: 398.06604596
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O3S/c1-25-7-13-22-12(23-26-13)6-20-14(24)11-8-27-15(21-11)9-2-4-10(5-3-9)16(17,18)19/h2-5,8H,6-7H2,1H3,(H,20,24)
• InChIKey: HODQAOJDCILFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-{[5-(methoxymethyl)-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: 14.44607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8825078
• LogD (pH = 7.4): 2.882508
• Log P: 2.8825083
• 摩尔折射率: 101.5783 cm^3
• 极化性: 33.515316 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.14
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7