2-fluoro-6-methoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 451549
• 分子式: C14H15FN2O2S
• 平均质量: 294.3445032
• 单一同位素质量: 294.08382695
• SMILES: C(=O)(c1c(F)cccc1OC)N(C(c1nccs1)C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(c1nccs1)C)C)F
• InChI: InChI=1S/C14H15FN2O2S/c1-9(13-16-7-8-20-13)17(2)14(18)12-10(15)5-4-6-11(12)19-3/h4-9H,1-3H3
• InChIKey: INTQRIDDKNBKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-methoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 2-fluoro-6-methoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 2-fluoro-6-methoxy-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2812984
• LogD (pH = 7.4): 2.2814634
• Log P: 2.2814655
• 摩尔折射率: 75.2513 cm^3
• 极化性: 28.322475 Å^3
• 极化表面积: 42.43 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: 1.76
• LOG S: -2.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4