3-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 538906
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-2-10-9-13(23-20-10)16(22)17-8-7-14-18-12-6-4-3-5-11(12)15(21)19-14/h3-6,13H,2,7-9H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: GXBYTLZGCREBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9448781
• LogD (pH = 7.4): 0.9499756
• Log P: 0.9510532
• Molar Refractivity: 85.345 cm^3
• Polarizability: 31.66294 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.28
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 5