7-butoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 219859
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCCCC
• Canonical SMILES: CCCCOc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C15H18N2O2/c1-2-3-9-19-11-6-7-13-12(10-11)15(18)17-8-4-5-14(17)16-13/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: QSYSLJQPGUEELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275769
• PubChem CID: 17571739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3679724
• LogD (pH = 7.4): 2.390058
• Log P: 2.3903472
• Molar Refractivity: 75.5187 cm^3
• Polarizability: 27.818693 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds