N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,6-trifluorobenzamide

• ChemBase编号: 732078
• 分子式: C23H20F3N3O3
• 平均质量: 443.4184096
• 单一同位素质量: 443.14567618
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(c(ccc1F)F)F)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1oc(c(n1)CNC(=O)c1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C23H20F3N3O3/c1-12-18(11-27-22(31)19-15(24)9-10-16(25)20(19)26)29-23(32-12)14-7-2-3-8-17(14)28-21(30)13-5-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3,(H,27,31)(H,28,30)
• InChIKey: ARTYTAOPMYDGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,6-trifluorobenzamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,6-trifluorobenzamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3,6-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 10.962155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9099066
• LogD (pH = 7.4): 3.9098055
• Log P: 3.9099112
• 摩尔折射率: 122.5966 cm^3
• 极化性: 41.446976 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 1.73
• LOG S: -6.75
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6