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

• ChemBase编号: 742804
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(oc(c1CNC(=O)C(=O)CC(C)C)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C(=O)CC(C)C)C
• InChI: InChI=1S/C20H25N3O5/c1-12(2)8-17(24)19(26)21-10-16-13(3)28-20(23-16)14-6-5-7-15(9-14)22-18(25)11-27-4/h5-7,9,12H,8,10-11H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: STVGIVXICDQBRJ-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)-4-methyl-2-oxopentanamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-4-methyl-2-oxopentanamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.789775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9504832
• LogD (pH = 7.4): 1.9504719
• Log P: 1.9504879
• 摩尔折射率: 114.8526 cm^3
• 极化性: 39.969738 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: 1.53
• LOG S: -4.97
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7