N-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]-2-methylbenzamide

• ChemBase编号: 674103
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(n(c2c(c(C(=O)NCC)ccc2)C)ccn1)c1c(ccc(c1)F)OC
• Canonical SMILES: CCNC(=O)c1cccc(c1C)n1ccnc1c1cc(F)ccc1OC
• InChI: InChI=1S/C20H20FN3O2/c1-4-22-20(25)15-6-5-7-17(13(15)2)24-11-10-23-19(24)16-12-14(21)8-9-18(16)26-3/h5-12H,4H2,1-3H3,(H,22,25)
• InChIKey: MOCKKSUIHZEOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]-2-methylbenzamide
• IUPAC传统名: N-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)imidazol-1-yl]-2-methylbenzamide
• 别名: N-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.575338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4362135
• LogD (pH = 7.4): 3.6860843
• Log P: 3.690757
• 摩尔折射率: 119.5525 cm^3
• 极化性: 38.130054 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: 4.11
• LOG S: -5.29
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5