1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase ID: 831150
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12c(NC(=O)NCCCCC3OCCC3)cccc1nc(cc2)C
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCCCC1CCCO1
• InChI: InChI=1S/C19H25N3O2/c1-14-10-11-16-17(21-14)8-4-9-18(16)22-19(23)20-12-3-2-6-15-7-5-13-24-15/h4,8-11,15H,2-3,5-7,12-13H2,1H3,(H2,20,22,23)
• InChIKey: BDRNADCLIQBDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC Traditional name: 1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea
• Synonyms: N-(2-methylquinolin-5-yl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7426283
• LogD (pH = 7.4): 2.82936
• Log P: 2.8305917
• Molar Refractivity: 95.3729 cm^3
• Polarizability: 37.582623 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.57
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6