N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 227507
• Molecular Formular: C18H13N3O4
• Molecular Mass: 335.31352
• Monoisotopic Mass: 335.09060591
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C18H13N3O4/c22-16(20-12-5-6-13-11(7-12)9-25-18(13)24)8-21-10-19-15-4-2-1-3-14(15)17(21)23/h1-7,10H,8-9H2,(H,20,22)
• InChIKey: MJQZNFIYWCUEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(1-oxo-3H-2-benzofuran-5-yl)-2-(4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164283417
• PubChem CID: 71754637

CALCULATED PROPERTIES

• Acid pKa: 12.114133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4142672
• LogD (pH = 7.4): 1.4153847
• Log P: 1.4154073
• Molar Refractivity: 92.7379 cm^3
• Polarizability: 33.191067 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds