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

• ChemBase编号: 713279
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(c(OC)ccc1)OC)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C25H27N3O5/c1-15-20(14-26-24(30)18-11-7-13-21(31-2)22(18)32-3)28-25(33-15)17-10-4-5-12-19(17)27-23(29)16-8-6-9-16/h4-5,7,10-13,16H,6,8-9,14H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: GFKCIVGIERMCLF-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-dimethoxybenzamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.57874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1664596
• LogD (pH = 7.4): 3.16646
• Log P: 3.166463
• 摩尔折射率: 134.8738 cm^3
• 极化性: 47.346718 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.79
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6