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

• ChemBase ID: 680099
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1(nc(nc1CCN1OCCCC1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CCN1CCCCO1)c1ccccn1)C
• InChI: InChI=1S/C16H23N5O/c1-13(2)16-18-15(8-11-20-10-5-6-12-22-20)21(19-16)14-7-3-4-9-17-14/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3
• InChIKey: PZPFRMFERJKHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8045857
• LogD (pH = 7.4): 2.8048165
• Log P: 2.8048193
• Molar Refractivity: 86.6385 cm^3
• Polarizability: 32.86225 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: 1.25
• LOG S: -2.47
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5