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

• ChemBase编号: 530448
• 分子式: C11H13F3N2OS
• 平均质量: 278.2939296
• 单一同位素质量: 278.07006871
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C11H13F3N2OS/c1-7-15-8(6-18-7)5-10(17)16-4-2-3-9(16)11(12,13)14/h6,9H,2-5H2,1H3
• InChIKey: MZCLWGBOUFLEIX-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)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-methyl-4-{2-oxo-2-[2-(trifluoromethyl)-1-pyrrolidinyl]ethyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8384149
• LogD (pH = 7.4): 1.8397552
• Log P: 1.8397722
• 摩尔折射率: 60.9196 cm^3
• 极化性: 22.753973 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: 1.25
• LOG S: -2.3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3