8-chloro-2-(furan-2-yl)-N-(oxan-3-ylmethyl)quinoline-4-carboxamide

• ChemBase ID: 792403
• Molecular Formular: C20H19ClN2O3
• Molecular Mass: 370.82946
• Monoisotopic Mass: 370.10842016
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCC1COCCC1)cccc2Cl
• Canonical SMILES: O=C(c1cc(nc2c1cccc2Cl)c1ccco1)NCC1CCCOC1
• InChI: InChI=1S/C20H19ClN2O3/c21-16-6-1-5-14-15(20(24)22-11-13-4-2-8-25-12-13)10-17(23-19(14)16)18-7-3-9-26-18/h1,3,5-7,9-10,13H,2,4,8,11-12H2,(H,22,24)
• InChIKey: UKZRODFDPHDJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-(oxan-3-ylmethyl)quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-(oxan-3-ylmethyl)quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-(tetrahydro-2H-pyran-3-ylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3659272
• LogD (pH = 7.4): 3.3659275
• Log P: 3.3659275
• Molar Refractivity: 99.109 cm^3
• Polarizability: 40.504395 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.23
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4