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

• ChemBase ID: 220464
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H19N3O4/c1-26-14-5-2-4-13(10-14)21-19(24)12-27-15-7-8-17-16(11-15)20(25)23-9-3-6-18(23)22-17/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,21,24)
• InChIKey: SDAJJFKLKHYZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276374
• PubChem CID: 17572269

CALCULATED PROPERTIES

• Acid pKa: 12.421812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8005476
• LogD (pH = 7.4): 1.8207935
• Log P: 1.8210622
• Molar Refractivity: 102.4702 cm^3
• Polarizability: 37.47221 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