3-(8-chloroquinolin-5-yl)-1-(oxan-4-yl)urea

• ChemBase ID: 585256
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: C(=O)(Nc1c2c(nccc2)c(cc1)Cl)NC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NC1CCOCC1
• InChI: InChI=1S/C15H16ClN3O2/c16-12-3-4-13(11-2-1-7-17-14(11)12)19-15(20)18-10-5-8-21-9-6-10/h1-4,7,10H,5-6,8-9H2,(H2,18,19,20)
• InChIKey: AQPJRKHWGHAJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-chloroquinolin-5-yl)-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-(8-chloroquinolin-5-yl)-1-(oxan-4-yl)urea
• Synonyms: N-(8-chloroquinolin-5-yl)-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8234175
• LogD (pH = 7.4): 1.8239634
• Log P: 1.8239721
• Molar Refractivity: 81.696 cm^3
• Polarizability: 32.17798 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.71
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 2