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

• ChemBase编号: 657104
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C(C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H20FN3O2/c1-11(2)17-20-7-8-22(17)10-16-12(3)24-18(21-16)14-6-5-13(23-4)9-15(14)19/h5-9,11H,10H2,1-4H3
• InChIKey: PKQVTVJZAVBHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-4-[(2-isopropylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2-fluoro-4-methoxyphenyl)-4-[(2-isopropyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4411023
• LogD (pH = 7.4): 3.2577271
• Log P: 3.4022374
• 摩尔折射率: 99.2823 cm^3
• 极化性: 34.15627 Å^3
• 极化表面积: 53.08 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: 2.97
• LOG S: -4.14
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5