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

• ChemBase编号: 488632
• 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)CN1C(CCNC(=O)C)CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N3O2/c1-13-19(24-20(27-13)17-7-6-15(21)11-18(17)22)12-25-10-4-3-5-16(25)8-9-23-14(2)26/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,23,26)
• InChIKey: CAKGTFPEYLJDEW-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-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 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
• Acid pKa: 15.49044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04056814
• LogD (pH = 7.4): 1.7954252
• Log P: 2.439697
• 摩尔折射率: 109.5432 cm^3

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.4