N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 384147
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(C(=O)Nc2c(/C=C/c3nc4c(O)cccc4cc3)cccc2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C23H19N3O3/c1-14-22(29-15(2)24-14)23(28)26-19-8-4-3-6-16(19)10-12-18-13-11-17-7-5-9-20(27)21(17)25-18/h3-13,27H,1-2H3,(H,26,28)/b12-10+
• InChIKey: QUIWUCWNDFHDQM-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.316346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.584191
• LogD (pH = 7.4): 3.6033168
• Log P: 3.6090496
• 摩尔折射率: 112.1205 cm^3
• 极化性: 42.864452 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.42
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4