ethyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-2-carboxylate

• ChemBase编号: 491440
• 分子式: C17H15F2N3O3
• 平均质量: 347.3161064
• 单一同位素质量: 347.1081478
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H15F2N3O3/c1-3-24-17(23)15-20-4-5-22(15)9-14-10(2)25-16(21-14)11-6-12(18)8-13(19)7-11/h4-8H,3,9H2,1-2H3
• InChIKey: VWTPGWBXMMLEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazole-2-carboxylate
• 别名: ethyl 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8721392
• LogD (pH = 7.4): 2.873832
• Log P: 2.8738534
• 摩尔折射率: 95.6445 cm^3
• 极化性: 32.26875 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.77
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6