7-[(4-methoxyphenyl)methoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220319
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H18N2O3/c1-23-14-6-4-13(5-7-14)12-24-15-8-9-17-16(11-15)19(22)21-10-2-3-18(21)20-17/h4-9,11H,2-3,10,12H2,1H3
• InChIKey: JWDGHHFJAGNKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-methoxyphenyl)methoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[(4-methoxyphenyl)methoxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276229
• PubChem CID: 17572142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6118298
• LogD (pH = 7.4): 2.6329734
• Log P: 2.63325
• Molar Refractivity: 92.7209 cm^3
• Polarizability: 34.400757 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds