N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 615561
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC1ON=C(C1)CC)cc2
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C16H18N4O3/c1-3-11-7-12(23-19-11)8-17-15(21)10-4-5-13-14(6-10)18-9-20(2)16(13)22/h4-6,9,12H,3,7-8H2,1-2H3,(H,17,21)
• InChIKey: NACJVLLTSKOYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0405642
• LogD (pH = 7.4): 1.0435362
• Log P: 1.0435742
• Molar Refractivity: 86.7384 cm^3
• Polarizability: 31.452919 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.05
• Polar Surface Area: 85.58 Å^2
• Rotatable Bonds: 4