8-chloro-5-methyl-1-(oxolan-3-yl)-[1,2,4]triazolo[4,3-a]quinoline

• ChemBase ID: 637407
• Molecular Formular: C15H14ClN3O
• Molecular Mass: 287.74416
• Monoisotopic Mass: 287.08253976
• SMILES: n12c(nnc1C1COCC1)cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n1c(cc2C)nnc1C1CCOC1
• InChI: InChI=1S/C15H14ClN3O/c1-9-6-14-17-18-15(10-4-5-20-8-10)19(14)13-7-11(16)2-3-12(9)13/h2-3,6-7,10H,4-5,8H2,1H3
• InChIKey: XCCHAXCYRHGQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-methyl-1-(oxolan-3-yl)-[1,2,4]triazolo[4,3-a]quinoline
• IUPAC Traditional name: 8-chloro-5-methyl-1-(oxolan-3-yl)-[1,2,4]triazolo[4,3-a]quinoline
• Synonyms: 8-chloro-5-methyl-1-(tetrahydro-3-furanyl)[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1905644
• LogD (pH = 7.4): 2.1908474
• Log P: 2.190851
• Molar Refractivity: 80.7627 cm^3
• Polarizability: 30.779537 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -4.35
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 1