2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,2-oxazinane

• ChemBase ID: 551296
• Molecular Formular: C14H15FN4O2
• Molecular Mass: 290.2929032
• Monoisotopic Mass: 290.11790396
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1OCCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCCO1
• InChI: InChI=1S/C14H15FN4O2/c15-12-5-3-11(4-6-12)9-18-10-13(16-17-18)14(20)19-7-1-2-8-21-19/h3-6,10H,1-2,7-9H2
• InChIKey: XMIRUWNIOSCVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,2-oxazinane
• Synonyms: 2-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.128148
• LogD (pH = 7.4): 2.1281483
• Log P: 2.1281483
• Molar Refractivity: 85.5384 cm^3
• Polarizability: 27.55801 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.52
• LOG S: -2.68
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3