N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 777641
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H14N4O3/c1-9-7-10(22-18-9)8-19(2)15(21)13-16-12-6-4-3-5-11(12)14(20)17-13/h3-7H,8H2,1-2H3,(H,16,17,20)
• InChIKey: GTLSVAJUXJXHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7605057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5117239
• LogD (pH = 7.4): 0.3777518
• Log P: 0.513834
• Molar Refractivity: 81.324 cm^3
• Polarizability: 29.12415 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.58
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3