3-[5-({4-[5-(oxan-2-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine

• ChemBase ID: 628518
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(nnn(c1)Cc1cc(no1)c1cnccc1)c1oc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1nnn(c1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c1-2-9-26-19(5-1)20-7-6-18(27-20)17-13-25(24-22-17)12-15-10-16(23-28-15)14-4-3-8-21-11-14/h3-4,6-8,10-11,13,19H,1-2,5,9,12H2
• InChIKey: CGQVJJROCNBUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({4-[5-(oxan-2-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-({4-[5-(oxan-2-yl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• Synonyms: 3-[5-({4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)isoxazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6278543
• LogD (pH = 7.4): 2.6436799
• Log P: 2.6438863
• Molar Refractivity: 112.2697 cm^3
• Polarizability: 40.65148 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.15
• LOG S: -2.93
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 5