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

• ChemBase ID: 220150
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Oc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H18N2O2/c1-13(14-6-3-2-4-7-14)23-15-9-10-17-16(12-15)19(22)21-11-5-8-18(21)20-17/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3
• InChIKey: VVQNUXQUNPPCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276060
• PubChem CID: 17571991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1866589
• LogD (pH = 7.4): 3.2072275
• Log P: 3.2074964
• Molar Refractivity: 90.6765 cm^3
• Polarizability: 33.721344 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds