N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-3-carboxamide

• ChemBase编号: 418624
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)C1CNCC1
• Canonical SMILES: O=C(C1CCNC1)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H21N3O2/c26-20-7-3-5-16-9-11-18(24-21(16)20)10-8-15-4-1-2-6-19(15)25-22(27)17-12-13-23-14-17/h1-11,17,23,26H,12-14H2,(H,25,27)/b10-8+
• InChIKey: IORYSVLFKFYUNW-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}pyrrolidine-3-carboxamide
• 别名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.291983
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20378119
• LogD (pH = 7.4): 0.8203024
• Log P: 2.43024
• 摩尔折射率: 107.5075 cm^3
• 极化性: 41.978012 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 3.2
• LOG S: -3.97
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4