1-[(4-chlorophenyl)methyl]-4-(1,2-oxazolidine-2-carbonyl)-1H-1,2,3-triazole

• ChemBase ID: 442821
• Molecular Formular: C13H13ClN4O2
• Molecular Mass: 292.72092
• Monoisotopic Mass: 292.07270336
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1OCCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCO1
• InChI: InChI=1S/C13H13ClN4O2/c14-11-4-2-10(3-5-11)8-17-9-12(15-16-17)13(19)18-6-1-7-20-18/h2-5,9H,1,6-8H2
• InChIKey: IPZNCSOWXBWVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-(1,2-oxazolidine-2-carbonyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-(1,2-oxazolidine-2-carbonyl)-1,2,3-triazole
• Synonyms: 1-(4-chlorobenzyl)-4-(2-isoxazolidinylcarbonyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0721283
• LogD (pH = 7.4): 2.0721283
• Log P: 2.0721283
• Molar Refractivity: 85.4822 cm^3
• Polarizability: 27.904947 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: 1.53
• LOG S: -2.88
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3