N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]but-3-enamide

• ChemBase编号: 413389
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n1c(oc(c1CNC(=O)CC=C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: C=CCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O4/c1-4-6-22(28)25-14-21-17(3)31-24(27-21)18-7-5-8-19(13-18)26-23(29)15-30-20-11-9-16(2)10-12-20/h4-5,7-13H,1,6,14-15H2,2-3H3,(H,25,28)(H,26,29)
• InChIKey: DUCNAHHXRYGONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]but-3-enamide
• IUPAC传统名: N-[(5-methyl-2-{3-[2-(4-methylphenoxy)acetamido]phenyl}-1,3-oxazol-4-yl)methyl]but-3-enamide
• 别名: N-{[5-methyl-2-(3-{[(4-methylphenoxy)acetyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-butenamide

理论计算性质

JChem

• Acid pKa: 12.428157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.274703
• LogD (pH = 7.4): 3.2747035
• Log P: 3.2747076
• 摩尔折射率: 129.552 cm^3
• 极化性: 45.434216 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.9
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9