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

• ChemBase编号: 361893
• 分子式: C28H25N3O5
• 平均质量: 483.5152
• 单一同位素质量: 483.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(C(=O)OC)ccc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H25N3O5/c1-18-24(17-29-26(33)20-11-8-12-21(16-20)28(34)35-2)31-27(36-18)22-13-6-7-14-23(22)30-25(32)15-19-9-4-3-5-10-19/h3-14,16H,15,17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: UQQXGRVBEMFOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.56406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.095254
• LogD (pH = 7.4): 4.0952544
• Log P: 4.0952573
• 摩尔折射率: 146.6944 cm^3
• 极化性: 51.51037 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.85
• LOG S: -7.57
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8