2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase ID: 580299
• Molecular Formular: C18H15N7O2
• Molecular Mass: 361.3574
• Monoisotopic Mass: 361.12872276
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H15N7O2/c26-17(11-24-12-20-15-9-5-4-8-14(15)18(24)27)19-10-16-21-22-23-25(16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,26)
• InChIKey: ATOUEHQVPHFAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44439
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.67706096
• LogD (pH = 7.4): 0.6781807
• Log P: 0.6781985
• Molar Refractivity: 101.4741 cm^3
• Polarizability: 36.66619 Å^3
• Polar Surface Area: 105.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.85
• Polar Surface Area: 107.59 Å^2
• Rotatable Bonds: 5