2-(3,5-difluorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

• ChemBase编号: 380262
• 分子式: C16H15F2N3O
• 平均质量: 303.3066064
• 单一同位素质量: 303.11831856
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H15F2N3O/c1-3-15-19-4-5-21(15)9-14-10(2)22-16(20-14)11-6-12(17)8-13(18)7-11/h4-8H,3,9H2,1-2H3
• InChIKey: PHZBLRFFEIOWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(3,5-difluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(3,5-difluorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1734822
• LogD (pH = 7.4): 2.9778829
• Log P: 3.1596243
• 摩尔折射率: 88.461 cm^3
• 极化性: 29.502184 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.25
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4