2,6-dihydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

• ChemBase ID: 511793
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N3O4/c21-12-6-3-7-13(22)15(12)17(24)18-9-8-14-19-11-5-2-1-4-10(11)16(23)20-14/h1-7,21-22H,8-9H2,(H,18,24)(H,19,20,23)
• InChIKey: ILJKTQGNKBAQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.035849
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.447689
• LogD (pH = 7.4): 2.3618193
• Log P: 2.4522138
• Molar Refractivity: 89.5251 cm^3
• Polarizability: 32.35683 Å^3
• Polar Surface Area: 111.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.36
• LOG S: -3.01
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 4