2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 629914
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(c2occc2)CCC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCC1c1ccco1
• InChI: InChI=1S/C19H19N3O3/c20-19(24)12-5-6-15-14(9-12)17(23)10-13(21-15)11-22-7-1-3-16(22)18-4-2-8-25-18/h2,4-6,8-10,16H,1,3,7,11H2,(H2,20,24)(H,21,23)
• InChIKey: GZXHFYBCNLLDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[2-(2-furyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.61749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47217226
• LogD (pH = 7.4): 1.7963399
• Log P: 1.9511284
• 摩尔折射率: 93.2738 cm^3
• 极化性: 36.833294 Å^3
• 极化表面积: 92.59 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: 1.59
• LOG S: -3.02
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4