N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 737653
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-12(2)7-13-8-14(25-21-13)9-19-17(23)10-22-11-20-16-6-4-3-5-15(16)18(22)24/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,19,23)
• InChIKey: JJNQUOIKGQSNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-[(3-isobutyl-5-isoxazolyl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4145076
• LogD (pH = 7.4): 1.4156317
• Log P: 1.415648
• Molar Refractivity: 94.8997 cm^3
• Polarizability: 34.61723 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.69
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 6