N-[2-(4-methoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220188
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H23N3O4/c1-28-16-6-4-15(5-7-16)10-11-23-21(26)14-29-17-8-9-19-18(13-17)22(27)25-12-2-3-20(25)24-19/h4-9,13H,2-3,10-12,14H2,1H3,(H,23,26)
• InChIKey: VKNPYRMNSRRCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276098
• PubChem CID: 17572021

CALCULATED PROPERTIES

• Acid pKa: 14.490889
• 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: 41.154552 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