3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 787620
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: N1(C(c2sccc2)CC1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1CCC1c1cccs1)CCc1c(C)noc1C
• InChI: InChI=1S/C15H18N2O2S/c1-10-12(11(2)19-16-10)5-6-15(18)17-8-7-13(17)14-4-3-9-20-14/h3-4,9,13H,5-8H2,1-2H3
• InChIKey: ZIUBRRCFEAHSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]propan-1-one
• 别名: 3,5-dimethyl-4-{3-oxo-3-[2-(2-thienyl)azetidin-1-yl]propyl}isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9769516
• LogD (pH = 7.4): 1.9770049
• Log P: 1.9770055
• 摩尔折射率: 78.8345 cm^3
• 极化性: 29.642698 Å^3
• 极化表面积: 46.34 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: 1.95
• LOG S: -2.98
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4