4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}thiomorpholine

• ChemBase编号: 754029
• 分子式: C15H13F3N2OS2
• 平均质量: 358.4017296
• 单一同位素质量: 358.04213971
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C15H13F3N2OS2/c16-15(17,18)11-3-1-10(2-4-11)13-19-12(9-23-13)14(21)20-5-7-22-8-6-20/h1-4,9H,5-8H2
• InChIKey: AVDLUGPHFGLCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}thiomorpholine
• IUPAC传统名: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}thiomorpholine
• 别名: 4-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)thiomorpholine

理论计算性质

Provided by Chembridge

• Log P: 2.76
• LOG S: -4.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 96.2016 cm^3
• 极化性: 32.059258 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5796585
• LogD (pH = 7.4): 3.5796587
• Log P: 3.5796587