4-fluoro-3-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

• ChemBase编号: 331168
• 分子式: C14H15FN2O2S
• 平均质量: 294.3445032
• 单一同位素质量: 294.08382695
• SMILES: n1c(c(sc1)CCNC(=O)c1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C14H15FN2O2S/c1-9-13(20-8-17-9)5-6-16-14(18)10-3-4-11(15)12(7-10)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)
• InChIKey: KPEOQNRUBISWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-fluoro-3-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• 别名: 4-fluoro-3-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.416029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9680015
• LogD (pH = 7.4): 1.9683254
• Log P: 1.9683295
• 摩尔折射率: 75.7747 cm^3
• 极化性: 28.239006 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 1.87
• LOG S: -2.94
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5