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

• ChemBase编号: 364715
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1c(oc(c1CNC(=O)c1c(cc(cc1)C)C)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C23H25N3O4/c1-14-8-9-19(15(2)10-14)22(28)24-12-20-16(3)30-23(26-20)17-6-5-7-18(11-17)25-21(27)13-29-4/h5-11H,12-13H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: WGVMJOJFEXHQRF-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)-2,4-dimethylbenzamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,4-dimethylbenzamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.731335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.110157
• LogD (pH = 7.4): 3.1101599
• Log P: 3.1101618
• 摩尔折射率: 126.483 cm^3
• 极化性: 43.560593 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -6.18
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6