4-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

• ChemBase ID: 429872
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(n[nH]c1c1cc(N2CCOCC2)ccc1)C1COCC1
• Canonical SMILES: O1CCN(CC1)c1cccc(c1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C16H20N4O2/c1-2-12(10-14(3-1)20-5-8-21-9-6-20)15-17-16(19-18-15)13-4-7-22-11-13/h1-3,10,13H,4-9,11H2,(H,17,18,19)
• InChIKey: RTWDTYQKQXAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine
• IUPAC Traditional name: 4-{3-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]phenyl}morpholine
• Synonyms: 4-{3-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.646829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.137601
• LogD (pH = 7.4): 1.9526194
• Log P: 2.1406772
• Molar Refractivity: 96.1443 cm^3
• Polarizability: 32.241364 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.01
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3