2-{2-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazinane

• ChemBase ID: 849143
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1n(c(nc1c1ccccc1)CCN1OCCCC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCN1CCCCO1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-16-15-18(9-11-21-16)25-19(10-13-24-12-5-6-14-26-24)22-20(23-25)17-7-3-2-4-8-17/h2-4,7-9,11,15H,5-6,10,12-14H2,1H3
• InChIKey: BPXJLLHGJBNLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{2-[2-(2-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]ethyl}-1,2-oxazinane
• Synonyms: 2-{2-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5447029
• LogD (pH = 7.4): 2.3067658
• Log P: 3.0368803
• Molar Refractivity: 112.5018 cm^3
• Polarizability: 40.136917 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -4.69
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5