3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 223101
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: c1(=O)n(cnc2c1cccc2)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N2O6/c1-26-17-11-14(12-18(27-2)19(17)28-3)21(25)29-10-6-9-23-13-22-16-8-5-4-7-15(16)20(23)24/h4-5,7-8,11-13H,6,9-10H2,1-3H3
• InChIKey: XHZKHUKJIZTVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)propyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)propyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164279011
• PubChem CID: 30338492

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3384798
• LogD (pH = 7.4): 2.3405354
• Log P: 2.3405616
• Molar Refractivity: 108.1654 cm^3
• Polarizability: 40.28941 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds