2-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 712991
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-14(2)13-25-16-7-5-6-15(10-16)11-21-12-19-22-18-9-4-3-8-17(18)20(24)23-19/h3-10,21H,1,11-13H2,2H3,(H,22,23,24)
• InChIKey: MRVJWYIIKXGVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-3H-quinazolin-4-one
• Synonyms: 2-[({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6671095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2672461
• LogD (pH = 7.4): 2.656908
• Log P: 2.823304
• Molar Refractivity: 100.0447 cm^3
• Polarizability: 37.583797 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.29
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7