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

• ChemBase ID: 223006
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(=O)n(cnc2c1cccc2)CCOC(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)OCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H20N2O4/c1-14(2)26-16-9-7-15(8-10-16)20(24)25-12-11-22-13-21-18-6-4-3-5-17(18)19(22)23/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: SIRQCKBNLUSUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278916
• PubChem CID: 30337955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3675184
• LogD (pH = 7.4): 3.3693047
• Log P: 3.3693273
• Molar Refractivity: 99.541 cm^3
• Polarizability: 37.046314 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds