2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase ID: 737589
• Molecular Formular: C12H11N7O2
• Molecular Mass: 285.26144
• Monoisotopic Mass: 285.09742263
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1nnn[nH]1
• InChI: InChI=1S/C12H11N7O2/c20-11(13-5-10-15-17-18-16-10)6-19-7-14-9-4-2-1-3-8(9)12(19)21/h1-4,7H,5-6H2,(H,13,20)(H,15,16,17,18)
• InChIKey: SYOGEDINYQLPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• Synonyms: 2-(4-oxo-3(4H)-quinazolinyl)-N-(1H-tetrazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1183133
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3027666
• LogD (pH = 7.4): -2.7062523
• Log P: -1.362284
• Molar Refractivity: 76.7998 cm^3
• Polarizability: 26.513687 Å^3
• Polar Surface Area: 116.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -1.63
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 4