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

• ChemBase ID: 219679
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H21N3O4/c1-27-18-6-3-2-5-14(18)12-22-20(25)13-28-15-8-9-17-16(11-15)21(26)24-10-4-7-19(24)23-17/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H,22,25)
• InChIKey: FZZWVADOHDXUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275589
• PubChem CID: 16409570

CALCULATED PROPERTIES

• Acid pKa: 13.38489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5074496
• LogD (pH = 7.4): 1.5277017
• Log P: 1.5279669
• Molar Refractivity: 105.5244 cm^3
• Polarizability: 39.31637 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