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

• ChemBase编号: 386842
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1c(oc(c1CNC(=O)c1c(cc(cc1)OC)OC)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccc(cc1OC)OC)C
• InChI: InChI=1S/C23H25N3O6/c1-14-19(12-24-22(28)18-9-8-17(30-3)11-20(18)31-4)26-23(32-14)15-6-5-7-16(10-15)25-21(27)13-29-2/h5-11H,12-13H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: YXZPEEJBELPBIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7679719
• LogD (pH = 7.4): 1.7679744
• Log P: 1.7679764
• 摩尔折射率: 129.327 cm^3
• 极化性: 45.104736 Å^3
• 极化表面积: 111.92 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: 7
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.15
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 6