N-{[(2-methylphenyl)carbamoyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 828762
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(NCC(=O)Nc1ccccc1C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-7-2-4-9-17(15)24-20(27)13-22-19(26)11-6-12-25-14-23-18-10-5-3-8-16(18)21(25)28/h2-5,7-10,14H,6,11-13H2,1H3,(H,22,26)(H,24,27)
• InChIKey: ZULAPBYDUWHTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2-methylphenyl)carbamoyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-{[(2-methylphenyl)carbamoyl]methyl}-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7924565
• LogD (pH = 7.4): 1.7944869
• Log P: 1.7945151
• Molar Refractivity: 109.4571 cm^3
• Polarizability: 39.807297 Å^3
• Polar Surface Area: 90.87 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: 1.18
• LOG S: -2.97
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7