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

• ChemBase编号: 563120
• 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(ccc(c1)OC)F
• Canonical SMILES: CCCc1nccn1Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H20FN3O2/c1-4-5-17-20-8-9-22(17)11-16-12(2)24-18(21-16)14-10-13(23-3)6-7-15(14)19/h6-10H,4-5,11H2,1-3H3
• InChIKey: KDOWFIDNRRLBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-fluoro-5-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): 2.3222198
• LogD (pH = 7.4): 3.1299937
• Log P: 3.3038197
• 摩尔折射率: 99.3088 cm^3
• 极化性: 34.15978 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: 3.18
• LOG S: -4.32
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6