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

• ChemBase编号: 735223
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CCNC(=O)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-13-19(24-20(27-13)17-4-3-16(21)11-18(17)22)12-25-9-6-15(7-10-25)5-8-23-14(2)26/h3-4,11,15H,5-10,12H2,1-2H3,(H,23,26)
• InChIKey: YSPLTQYWRJIVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14449026
• LogD (pH = 7.4): 1.6175306
• Log P: 2.3049815
• 摩尔折射率: 109.7936 cm^3
• 极化性: 38.134247 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.22
• LOG S: -3.78
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6