N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 841528
• 分子式: C17H14F3N3O3S
• 平均质量: 397.3715696
• 单一同位素质量: 397.07079698
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O3S/c1-10-22-12(9-27-10)6-21-16(24)14-7-26-15(23-14)8-25-13-4-2-3-11(5-13)17(18,19)20/h2-5,7,9H,6,8H2,1H3,(H,21,24)
• InChIKey: POPVCTHLCMJPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.023834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4799292
• LogD (pH = 7.4): 2.4809015
• Log P: 2.4809232
• 摩尔折射率: 90.4865 cm^3
• 极化性: 33.589756 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.5
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6