2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 536258
• 分子式: C17H15FN2O2S2
• 平均质量: 362.4416032
• 单一同位素质量: 362.05589795
• SMILES: n1c(scc1CN(C(=O)Cc1cc(c(cc1)O)F)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H15FN2O2S2/c1-20(16(22)8-11-4-5-14(21)13(18)7-11)9-12-10-24-17(19-12)15-3-2-6-23-15/h2-7,10,21H,8-9H2,1H3
• InChIKey: IQBKUUMKXGVIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3566365
• LogD (pH = 7.4): 3.316747
• Log P: 3.3571963
• 摩尔折射率: 102.4688 cm^3
• 极化性: 35.54207 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.89
• LOG S: -3.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5