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

• ChemBase编号: 859897
• 分子式: C16H15F2N3O
• 平均质量: 303.3066064
• 单一同位素质量: 303.11831856
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(c(F)ccc1)F
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C16H15F2N3O/c1-3-14-19-7-8-21(14)9-13-10(2)22-16(20-13)11-5-4-6-12(17)15(11)18/h4-8H,3,9H2,1-2H3
• InChIKey: SZVGRRNFPAQHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,3-difluorophenyl)-4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,3-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): 2.173484
• LogD (pH = 7.4): 2.977883
• Log P: 3.1596243
• 摩尔折射率: 88.461 cm^3
• 极化性: 29.504686 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: 2.57
• LOG S: -3.61
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4