3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

• ChemBase编号: 96477
• 分子式: C21H13F6NOS
• 平均质量: 441.3894392
• 单一同位素质量: 441.06220436
• SMILES: s1c(c(nc1c1ccccc1)C)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1sc(nc1C)c1ccccc1)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H13F6NOS/c1-12-18(30-19(28-12)14-5-3-2-4-6-14)17(29)8-7-13-9-15(20(22,23)24)11-16(10-13)21(25,26)27/h2-11H,1H3
• InChIKey: MUXYSOGHDRKONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
• 别名: 3-[3,5-di(trifluoromethyl)phenyl]-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

登记号

• MDL号: MFCD09998148
• PubChem SID: 162083126
• PubChem CID: 5709480

理论计算性质

• Acid pKa: 15.3185215
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.5933805
• LogD (pH = 7.4): 6.5933948
• Log P: 6.5933948
• 摩尔折射率: 113.51 cm^3
• 极化性: 37.392822 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false