ethyl 2-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 404022
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N2O3/c1-3-26-19(25)11-15-6-4-5-9-24(15)12-18-13(2)27-20(23-18)16-8-7-14(21)10-17(16)22/h7-8,10,15H,3-6,9,11-12H2,1-2H3
• InChIKey: RMVGEPHGUUCSMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4264002
• LogD (pH = 7.4): 3.121855
• Log P: 3.5755725
• 摩尔折射率: 107.5859 cm^3
• 极化性: 37.709255 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.12
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5