2-(3-fluorophenyl)-2-hydroxy-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase编号: 590445
• 分子式: C13H13FN2O2S
• 平均质量: 280.3179232
• 单一同位素质量: 280.06817689
• SMILES: n1c(csc1)CCNC(=O)C(c1cc(F)ccc1)O
• Canonical SMILES: O=C(C(c1cccc(c1)F)O)NCCc1cscn1
• InChI: InChI=1S/C13H13FN2O2S/c14-10-3-1-2-9(6-10)12(17)13(18)15-5-4-11-7-19-8-16-11/h1-3,6-8,12,17H,4-5H2,(H,15,18)
• InChIKey: JHEAFNXDLYLLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-hydroxy-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-2-hydroxy-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-(3-fluorophenyl)-2-hydroxy-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.324215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1567326
• LogD (pH = 7.4): 1.1570128
• Log P: 1.1570215
• 摩尔折射率: 69.6373 cm^3
• 极化性: 26.639103 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 0.83
• LOG S: -1.95
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5