methyl 4-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

• ChemBase编号: 858651
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(c(ncn1CCCC(=O)OC)c1ccccc1)c1c(F)cccc1OC
• Canonical SMILES: COC(=O)CCCn1cnc(c1c1c(F)cccc1OC)c1ccccc1
• InChI: InChI=1S/C21H21FN2O3/c1-26-17-11-6-10-16(22)19(17)21-20(15-8-4-3-5-9-15)23-14-24(21)13-7-12-18(25)27-2/h3-6,8-11,14H,7,12-13H2,1-2H3
• InChIKey: GCOKPROTTHHJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate
• IUPAC传统名: methyl 4-[5-(2-fluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]butanoate
• 别名: methyl 4-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7231193
• LogD (pH = 7.4): 3.8120472
• Log P: 3.813336
• 摩尔折射率: 100.6751 cm^3
• 极化性: 41.185642 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.01
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 8