1-{3-[(4-fluorophenyl)methoxy]azetidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 481551
• 分子式: C16H17FN2O2S
• 平均质量: 320.3817832
• 单一同位素质量: 320.09947701
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(C1)OCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)COC1CN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H17FN2O2S/c1-11-18-14(10-22-11)6-16(20)19-7-15(8-19)21-9-12-2-4-13(17)5-3-12/h2-5,10,15H,6-9H2,1H3
• InChIKey: OAWNAUWPTSXBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)methoxy]azetidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methoxy]azetidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 4-(2-{3-[(4-fluorobenzyl)oxy]-1-azetidinyl}-2-oxoethyl)-2-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.126196
• LogD (pH = 7.4): 2.127536
• Log P: 2.1275532
• 摩尔折射率: 81.832 cm^3
• 极化性: 31.400875 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5