4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase编号: 416532
• 分子式: C15H11F3N2OS
• 平均质量: 324.3208496
• 单一同位素质量: 324.05441864
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CC=CC1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)N1CC=CC1
• InChI: InChI=1S/C15H11F3N2OS/c16-15(17,18)11-5-3-10(4-6-11)13-19-12(9-22-13)14(21)20-7-1-2-8-20/h1-6,9H,7-8H2
• InChIKey: DYOMHONSIBOPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC传统名: 4-(2,5-dihydropyrrole-1-carbonyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5741904
• LogD (pH = 7.4): 3.5741909
• Log P: 3.5741909
• 摩尔折射率: 89.1911 cm^3
• 极化性: 28.7466 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: 2.67
• LOG S: -4.69
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2