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

• ChemBase ID: 227391
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N3O4/c24-18(22-14-7-8-15-13(10-14)11-27-20(15)26)6-3-9-23-12-21-17-5-2-1-4-16(17)19(23)25/h1-2,4-5,7-8,10,12H,3,6,9,11H2,(H,22,24)
• InChIKey: OQISMBHYNAWLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283301
• PubChem CID: 71754520

CALCULATED PROPERTIES

• Acid pKa: 13.355536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9390227
• LogD (pH = 7.4): 1.9410548
• Log P: 1.9410813
• Molar Refractivity: 102.1923 cm^3
• Polarizability: 36.857296 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds