8-chloro-2-(furan-2-yl)-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide

• ChemBase ID: 761212
• Molecular Formular: C18H12ClN3O3
• Molecular Mass: 353.75918
• Monoisotopic Mass: 353.05671894
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCc1oncc1)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NCc1ccno1
• InChI: InChI=1S/C18H12ClN3O3/c19-14-4-1-3-12-13(18(23)20-10-11-6-7-21-25-11)9-15(22-17(12)14)16-5-2-8-24-16/h1-9H,10H2,(H,20,23)
• InChIKey: AZPWWRSJWKVRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-(5-isoxazolylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.28
• LOG S: -3.73
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 91.8464 cm^3
• Polarizability: 36.90879 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.688933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.911603
• LogD (pH = 7.4): 2.9116035
• Log P: 2.9116035