N-[2-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 318100
• 分子式: C24H23F2N3O3
• 平均质量: 439.4545264
• 单一同位素质量: 439.17074805
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1cc(cc(c1)F)F)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(Cc1cc(F)cc(c1)F)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C24H23F2N3O3/c1-14-21(13-27-22(30)11-15-9-17(25)12-18(26)10-15)29-24(32-14)19-7-2-3-8-20(19)28-23(31)16-5-4-6-16/h2-3,7-10,12,16H,4-6,11,13H2,1H3,(H,27,30)(H,28,31)
• InChIKey: SQKOBBWZVFYWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(4-{[2-(3,5-difluorophenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]cyclobutanecarboxamide
• 别名: N-{2-[4-({[(3,5-difluorophenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.274668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7473714
• LogD (pH = 7.4): 3.7473693
• Log P: 3.7473745
• 摩尔折射率: 126.4316 cm^3
• 极化性: 43.725433 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -6.28
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7