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

• ChemBase ID: 228148
• Molecular Formular: C19H15N3O4
• Molecular Mass: 349.3401
• Monoisotopic Mass: 349.10625598
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H15N3O4/c23-17(21-13-5-6-14-12(9-13)10-26-19(14)25)7-8-22-11-20-16-4-2-1-3-15(16)18(22)24/h1-6,9,11H,7-8,10H2,(H,21,23)
• InChIKey: XRFWQSJGXLZQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284058
• PubChem CID: 71755265

CALCULATED PROPERTIES

• Acid pKa: 13.304135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6500154
• LogD (pH = 7.4): 1.6523892
• Log P: 1.65242
• Molar Refractivity: 97.4373 cm^3
• Polarizability: 35.023647 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds