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

• ChemBase编号: 326029
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(C(=O)OC)ccc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1
• InChI: InChI=1S/C25H25N3O5/c1-15-21(14-26-22(29)17-9-6-10-18(13-17)25(31)32-2)28-24(33-15)19-11-3-4-12-20(19)27-23(30)16-7-5-8-16/h3-4,6,9-13,16H,5,7-8,14H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: FOEZGIHFOBCVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.485279
• LogD (pH = 7.4): 3.4852798
• Log P: 3.4852824
• 摩尔折射率: 133.9727 cm^3
• 极化性: 46.730465 Å^3
• 极化表面积: 110.53 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: 2.23
• LOG S: -6.53
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7