4-[8-chloro-2-(furan-2-yl)quinoline-4-carbonyl]piperazin-2-one

• ChemBase ID: 434491
• Molecular Formular: C18H14ClN3O3
• Molecular Mass: 355.77506
• Monoisotopic Mass: 355.072369
• SMILES: c1(C(=O)N2CC(=O)NCC2)c2c(nc(c1)c1occc1)c(Cl)ccc2
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C18H14ClN3O3/c19-13-4-1-3-11-12(18(24)22-7-6-20-16(23)10-22)9-14(21-17(11)13)15-5-2-8-25-15/h1-5,8-9H,6-7,10H2,(H,20,23)
• InChIKey: MFQLHOWYZGAGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[8-chloro-2-(furan-2-yl)quinoline-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-[8-chloro-2-(furan-2-yl)quinoline-4-carbonyl]piperazin-2-one
• Synonyms: 4-{[8-chloro-2-(2-furyl)-4-quinolinyl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8494517
• LogD (pH = 7.4): 1.8494508
• Log P: 1.8494518
• Molar Refractivity: 91.6455 cm^3
• Polarizability: 37.33959 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -2.78
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2