2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 421734
• 分子式: C14H16N2OS2
• 平均质量: 292.41964
• 单一同位素质量: 292.07040514
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H16N2OS2/c1-9-13(19-10(2)15-9)8-14(17)16-6-5-11(16)12-4-3-7-18-12/h3-4,7,11H,5-6,8H2,1-2H3
• InChIKey: UHMFUOXGUFAPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethanone
• 别名: 2,4-dimethyl-5-{2-oxo-2-[2-(2-thienyl)azetidin-1-yl]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): 1.880747
• LogD (pH = 7.4): 1.8826034
• Log P: 1.8826271
• 摩尔折射率: 77.075 cm^3
• 极化性: 29.586946 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: 2.01
• LOG S: -3.05
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3