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

• ChemBase编号: 361968
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC(=O)OC)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: COC(=O)CCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O5/c1-16-20(15-25-21(28)12-13-23(30)31-2)27-24(32-16)18-10-6-7-11-19(18)26-22(29)14-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: AMLXGRSZXCOPFC-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]propanoate
• IUPAC传统名: methyl 3-[({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)carbamoyl]propanoate
• 别名: methyl 4-{[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 12.557808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2083595
• LogD (pH = 7.4): 2.2083597
• Log P: 2.2083626
• 摩尔折射率: 129.661 cm^3
• 极化性: 45.857292 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -5.66
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9