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

• ChemBase编号: 448882
• 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)CCC)c1c(cc(cc1)OC)F
• Canonical SMILES: CCCc1nccn1Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H20FN3O2/c1-4-5-17-20-8-9-22(17)11-16-12(2)24-18(21-16)14-7-6-13(23-3)10-15(14)19/h6-10H,4-5,11H2,1-3H3
• InChIKey: YDGVNOXJDZWWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)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): 2.3222194
• LogD (pH = 7.4): 3.1299937
• Log P: 3.3038197
• 摩尔折射率: 99.3088 cm^3
• 极化性: 34.15661 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6