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

• ChemBase ID: 831481
• Molecular Formular: C18H15N7O3
• Molecular Mass: 377.3568
• Monoisotopic Mass: 377.12363738
• SMILES: c1(C(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N7O3/c1-24(9-16-20-14-5-3-2-4-12(14)17(27)21-16)18(28)13-7-6-11(8-15(13)26)25-10-19-22-23-25/h2-8,10,26H,9H2,1H3,(H,20,21,27)
• InChIKey: QFQALOGZKCQSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.987903
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.128099
• LogD (pH = 7.4): 1.030736
• Log P: 1.1298668
• Molar Refractivity: 104.6764 cm^3
• Polarizability: 37.10004 Å^3
• Polar Surface Area: 125.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.06
• LOG S: -2.63
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 4