N-{2-[1-(oxolan-3-yl)-1H-1,2,3-triazol-4-yl]quinolin-6-yl}acetamide

• ChemBase ID: 695164
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(nnn(c1)C1CCOC1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)c1nnn(c1)C1COCC1
• InChI: InChI=1S/C17H17N5O2/c1-11(23)18-13-3-5-15-12(8-13)2-4-16(19-15)17-9-22(21-20-17)14-6-7-24-10-14/h2-5,8-9,14H,6-7,10H2,1H3,(H,18,23)
• InChIKey: QUGHCVGHWIXEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(oxolan-3-yl)-1H-1,2,3-triazol-4-yl]quinolin-6-yl}acetamide
• IUPAC Traditional name: N-{2-[1-(oxolan-3-yl)-1,2,3-triazol-4-yl]quinolin-6-yl}acetamide
• Synonyms: N-{2-[1-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl]quinolin-6-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7357455
• LogD (pH = 7.4): 1.7357473
• Log P: 1.7357475
• Molar Refractivity: 100.105 cm^3
• Polarizability: 35.96582 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.91
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 3