N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 681120
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H16N6O2/c1-24(10-17-22-16-8-3-2-7-15(16)18(26)23-17)19(27)13-5-4-6-14(9-13)25-11-20-21-12-25/h2-9,11-12H,10H2,1H3,(H,22,23,26)
• InChIKey: MYTMBPHGYQJIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54817253
• LogD (pH = 7.4): 0.54660016
• Log P: 0.5487206
• Molar Refractivity: 113.9252 cm^3
• Polarizability: 37.308624 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.28
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4