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

• ChemBase ID: 220360
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H19N3O4/c1-26-14-6-4-13(5-7-14)21-19(24)12-27-15-8-9-17-16(11-15)20(25)23-10-2-3-18(23)22-17/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
• InChIKey: WRLGYXDQAKBMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276270
• PubChem CID: 17572179

CALCULATED PROPERTIES

• Acid pKa: 12.709364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8005476
• LogD (pH = 7.4): 1.8207954
• Log P: 1.8210622
• Molar Refractivity: 102.4702 cm^3
• Polarizability: 37.47145 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds