8-methoxy-2-{1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase ID: 415704
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(nnn(c1)C[C@H]1OCCC1)c1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nnn(c1)C[C@@H]1CCCO1
• InChI: InChI=1S/C17H18N4O2/c1-22-16-6-2-4-12-7-8-14(18-17(12)16)15-11-21(20-19-15)10-13-5-3-9-23-13/h2,4,6-8,11,13H,3,5,9-10H2,1H3/t13-/m0/s1
• InChIKey: IZKAXPIQEQXUND-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-{1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC Traditional name: 8-methoxy-2-{1-[(2S)-oxolan-2-ylmethyl]-1,2,3-triazol-4-yl}quinoline
• Synonyms: 8-methoxy-2-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-1,2,3-triazol-4-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.857728
• LogD (pH = 7.4): 2.8577285
• Log P: 2.8577285
• Molar Refractivity: 96.3498 cm^3
• Polarizability: 35.463123 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.06
• LOG S: -2.37
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4