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

• ChemBase ID: 629914
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-{[2-(furan-2-yl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-{[2-(2-furyl)pyrrolidin-1-yl]methyl}-4-hydroxyquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.61749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47217226
• LogD (pH = 7.4): 1.7963399
• Log P: 1.9511284
• Molar Refractivity: 93.2738 cm^3
• Polarizability: 36.833294 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -3.02
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4