N-{2-[1-(5-fluoro-2-methoxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide

• ChemBase编号: 368565
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: n1(cnc(c1)CCNC(=O)C)c1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1n1cnc(c1)CCNC(=O)C)F
• InChI: InChI=1S/C14H16FN3O2/c1-10(19)16-6-5-12-8-18(9-17-12)13-7-11(15)3-4-14(13)20-2/h3-4,7-9H,5-6H2,1-2H3,(H,16,19)
• InChIKey: GOMZIZPKBNQOQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47528282
• LogD (pH = 7.4): 0.969331
• Log P: 0.98454064
• 摩尔折射率: 82.7804 cm^3
• 极化性: 28.191542 Å^3
• 极化表面积: 56.15 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: 0.73
• LOG S: -1.85
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5