N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 553387
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C18H18N2O4/c1-11(2)7-12-8-13(24-20-12)10-19-18(22)17-9-15(21)14-5-3-4-6-16(14)23-17/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,22)
• InChIKey: FEHYFXVIMFWSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-4-oxochromene-2-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.141379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.286351
• LogD (pH = 7.4): 2.286347
• Log P: 2.2863538
• 摩尔折射率: 89.6124 cm^3
• 极化性: 33.391464 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.02
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 5