N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 657330
• 分子式: C22H23FN2O2S
• 平均质量: 398.4936232
• 单一同位素质量: 398.14642721
• SMILES: n1c(csc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H23FN2O2S/c1-22(2,27)12-11-15-3-5-17(6-4-15)21(26)24-13-20-25-19(14-28-20)16-7-9-18(23)10-8-16/h3-10,14,27H,11-13H2,1-2H3,(H,24,26)
• InChIKey: IRNSQFULEJMZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.755665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3427854
• LogD (pH = 7.4): 4.3428035
• Log P: 4.342804
• 摩尔折射率: 109.3906 cm^3
• 极化性: 42.714474 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.46
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7