N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanediamide

• ChemBase ID: 368087
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3/c1-12-6-8-13(9-7-12)21-18(25)10-17(24)20-11-16-22-15-5-3-2-4-14(15)19(26)23-16/h2-9H,10-11H2,1H3,(H,20,24)(H,21,25)(H,22,23,26)
• InChIKey: RPINBMFMDLZXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanediamide
• Synonyms: N-(4-methylphenyl)-N'-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5076426
• LogD (pH = 7.4): 1.5060172
• Log P: 1.508109
• Molar Refractivity: 99.856 cm^3
• Polarizability: 36.13269 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.4
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5