N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenoxypropanamide

• ChemBase编号: 366289
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: n1c(oc(c1CNC(=O)CCOc1ccccc1)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C23H25N3O5/c1-16-20(14-24-21(27)11-12-30-19-9-4-3-5-10-19)26-23(31-16)17-7-6-8-18(13-17)25-22(28)15-29-2/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: NHFQPZPVDFCOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenoxypropanamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-phenoxypropanamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.693647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9830564
• LogD (pH = 7.4): 1.9830587
• Log P: 1.9830608
• 摩尔折射率: 126.3916 cm^3
• 极化性: 44.618885 Å^3
• 极化表面积: 102.69 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: 1.9
• LOG S: -4.94
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9