3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl 4-(propan-2-yloxy)benzoate

• ChemBase ID: 223954
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(=O)n(cnc2c1cccc2)CCCOC(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)OCCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H22N2O4/c1-15(2)27-17-10-8-16(9-11-17)21(25)26-13-5-12-23-14-22-19-7-4-3-6-18(19)20(23)24/h3-4,6-11,14-15H,5,12-13H2,1-2H3
• InChIKey: SWNHPRGNCRBXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl 4-(propan-2-yloxy)benzoate
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)propyl 4-isopropoxybenzoate

Database IDs

• PubChem SID: 164279864
• PubChem CID: 30338471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4272053
• LogD (pH = 7.4): 3.429261
• Log P: 3.4292872
• Molar Refractivity: 104.4064 cm^3
• Polarizability: 38.88441 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds