2-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazinane

• ChemBase ID: 703153
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(n[nH]c1CCN1OCCCC1)Cc1ccccc1
• Canonical SMILES: C1CCN(OC1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H20N4O/c1-2-6-13(7-3-1)12-15-16-14(17-18-15)8-10-19-9-4-5-11-20-19/h1-3,6-7H,4-5,8-12H2,(H,16,17,18)
• InChIKey: XIHKOACKHCECGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3449357
• LogD (pH = 7.4): 2.343727
• Log P: 2.3455346
• Molar Refractivity: 79.3281 cm^3
• Polarizability: 30.065657 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.98
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5