3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 555470
• 分子式: C12H15F3N2O2S
• 平均质量: 308.3199096
• 单一同位素质量: 308.08063339
• SMILES: C(C1CN(C(=O)CCc2c(ncs2)C)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C12H15F3N2O2S/c1-8-9(20-7-16-8)2-3-11(18)17-4-5-19-10(6-17)12(13,14)15/h7,10H,2-6H2,1H3
• InChIKey: HAUJOMJKYYNGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4146041
• LogD (pH = 7.4): 1.4149333
• Log P: 1.4149375
• 摩尔折射率: 67.515 cm^3
• 极化性: 25.332567 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.89
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4