3-ethyl-5-{[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole

• ChemBase编号: 335906
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(n(cnc1c1ccccc1)CC1ON=C(C1)CC)c1c(cc(cc1)F)OC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1ccc(cc1OC)F)c1ccccc1
• InChI: InChI=1S/C22H22FN3O2/c1-3-17-12-18(28-25-17)13-26-14-24-21(15-7-5-4-6-8-15)22(26)19-10-9-16(23)11-20(19)27-2/h4-11,14,18H,3,12-13H2,1-2H3
• InChIKey: LNPPWOPRXDEMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-{[5-(4-fluoro-2-methoxyphenyl)-4-phenylimidazol-1-yl]methyl}-4,5-dihydro-1,2-oxazole
• 别名: 3-ethyl-5-{[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4,5-dihydroisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5107617
• LogD (pH = 7.4): 4.6818647
• Log P: 4.6846247
• 摩尔折射率: 105.3342 cm^3
• 极化性: 42.87185 Å^3
• 极化表面积: 48.64 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.1
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6