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

• ChemBase ID: 585235
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCCCO1
• InChI: InChI=1S/C14H15ClN4O2/c15-12-6-2-1-5-11(12)9-18-10-13(16-17-18)14(20)19-7-3-4-8-21-19/h1-2,5-6,10H,3-4,7-9H2
• InChIKey: DHNHPWPEJNMHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.589491
• LogD (pH = 7.4): 2.589491
• Log P: 2.589491
• Molar Refractivity: 90.1268 cm^3
• Polarizability: 29.736794 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: 2.09
• LOG S: -2.58
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3