N-[2-(2-methoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220270
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H23N3O4/c1-28-19-6-3-2-5-15(19)10-11-23-21(26)14-29-16-8-9-18-17(13-16)22(27)25-12-4-7-20(25)24-18/h2-3,5-6,8-9,13H,4,7,10-12,14H2,1H3,(H,23,26)
• InChIKey: QRQHRXMTXHTAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276180
• PubChem CID: 17572093

CALCULATED PROPERTIES

• Acid pKa: 14.491755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7961109
• LogD (pH = 7.4): 1.8163633
• Log P: 1.8166281
• Molar Refractivity: 110.2794 cm^3
• Polarizability: 41.154705 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds