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

• ChemBase ID: 220219
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H21N3O4/c1-27-15-6-4-14(5-7-15)12-22-20(25)13-28-16-8-9-18-17(11-16)21(26)24-10-2-3-19(24)23-18/h4-9,11H,2-3,10,12-13H2,1H3,(H,22,25)
• InChIKey: JDLZABVWKBZFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276129
• PubChem CID: 17572046

CALCULATED PROPERTIES

• Acid pKa: 13.547011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5074496
• LogD (pH = 7.4): 1.5277019
• Log P: 1.5279669
• Molar Refractivity: 105.5244 cm^3
• Polarizability: 39.31613 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds