N-{2-[1-(3,4-difluoro-5-hydroxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide

• ChemBase编号: 620069
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: n1(c2cc(c(c(c2)O)F)F)cnc(c1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1ncn(c1)c1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C13H13F2N3O2/c1-8(19)16-3-2-9-6-18(7-17-9)10-4-11(14)13(15)12(20)5-10/h4-7,20H,2-3H2,1H3,(H,16,19)
• InChIKey: HRBWUFKHKWRESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3,4-difluoro-5-hydroxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(3,4-difluoro-5-hydroxyphenyl)imidazol-4-yl]ethyl}acetamide
• 别名: N-{2-[1-(3,4-difluoro-5-hydroxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.6927733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45838565
• LogD (pH = 7.4): 0.7840516
• Log P: 0.8604473
• 摩尔折射率: 78.5145 cm^3
• 极化性: 26.039598 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 0.28
• LOG S: -2.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4