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

• ChemBase编号: 525268
• 分子式: C11H13F3N2O2S
• 平均质量: 294.2933296
• 单一同位素质量: 294.06498333
• SMILES: C(C1CN(C(=O)Cc2nc(sc2)C)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C11H13F3N2O2S/c1-7-15-8(6-19-7)4-10(17)16-2-3-18-9(5-16)11(12,13)14/h6,9H,2-5H2,1H3
• InChIKey: UURWFVSOQRHPHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.214117
• LogD (pH = 7.4): 1.2154572
• Log P: 1.2154744
• 摩尔折射率: 62.4531 cm^3
• 极化性: 23.543667 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3