5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 443354
• 分子式: C15H15FN2OS
• 平均质量: 290.3558032
• 单一同位素质量: 290.08891233
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C15H15FN2OS/c1-9-14(20-10(2)17-9)15(19)18-8-7-13(18)11-3-5-12(16)6-4-11/h3-6,13H,7-8H2,1-2H3
• InChIKey: FDYGCUQQSSMXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2,4-dimethyl-1,3-thiazole
• 别名: 5-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-2,4-dimethyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.132194
• LogD (pH = 7.4): 2.132281
• Log P: 2.1322823
• 摩尔折射率: 76.3501 cm^3
• 极化性: 28.571354 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.49
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2