N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}oxolane-2-carboxamide

• ChemBase编号: 587570
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: C(=O)(Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H20N2O3/c25-19-8-3-6-16-11-13-17(23-21(16)19)12-10-15-5-1-2-7-18(15)24-22(26)20-9-4-14-27-20/h1-3,5-8,10-13,20,25H,4,9,14H2,(H,24,26)/b12-10+
• InChIKey: ILRCGCIGFJEVCH-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}oxolane-2-carboxamide
• 别名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.319456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.057322
• LogD (pH = 7.4): 4.076483
• Log P: 4.08218
• 摩尔折射率: 105.5706 cm^3
• 极化性: 41.119225 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.35
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4