3-(6-methoxyquinolin-8-yl)-1-(oxan-4-yl)urea

• ChemBase ID: 722420
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(NC(=O)NC2CCOCC2)c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)NC2CCOCC2)c2c(c1)cccn2
• InChI: InChI=1S/C16H19N3O3/c1-21-13-9-11-3-2-6-17-15(11)14(10-13)19-16(20)18-12-4-7-22-8-5-12/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H2,18,19,20)
• InChIKey: LFZXVHHRAJKMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxyquinolin-8-yl)-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-(6-methoxyquinolin-8-yl)-1-(oxan-4-yl)urea
• Synonyms: N-(6-methoxyquinolin-8-yl)-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.65632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0578312
• LogD (pH = 7.4): 1.0621773
• Log P: 1.0622562
• Molar Refractivity: 83.3544 cm^3
• Polarizability: 32.803448 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.67
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 3