N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 393864
• 分子式: C13H11F3N2OS
• 平均质量: 300.2994496
• 单一同位素质量: 300.05441864
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C13H11F3N2OS/c1-18(2)12(19)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7H,1-2H3
• InChIKey: CEXKLWXLRILFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2184997
• LogD (pH = 7.4): 3.2185001
• Log P: 3.2185001
• 摩尔折射率: 80.8415 cm^3
• 极化性: 26.07398 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.46
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3