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

• ChemBase编号: 622866
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(c2c(ccc(c2)OC)F)c(ncn1CCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCCn1cnc(c1c1cc(OC)ccc1F)c1ccccc1
• InChI: InChI=1S/C21H21FN2O3/c1-26-16-10-11-18(22)17(13-16)21-20(15-7-4-3-5-8-15)23-14-24(21)12-6-9-19(25)27-2/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3
• InChIKey: BQZJTQWIQCMSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]butanoate
• IUPAC传统名: methyl 4-[5-(2-fluoro-5-methoxyphenyl)-4-phenylimidazol-1-yl]butanoate
• 别名: methyl 4-[5-(2-fluoro-5-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): 3.6813478
• LogD (pH = 7.4): 3.811331
• Log P: 3.813336
• 摩尔折射率: 100.6751 cm^3
• 极化性: 41.182114 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: 4.22
• LOG S: -5.49
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 8