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

• ChemBase ID: 219655
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H21N3O3/c1-23(13-15-6-3-2-4-7-15)20(25)14-27-16-9-10-18-17(12-16)21(26)24-11-5-8-19(24)22-18/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3
• InChIKey: KBPBJELOSZUILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275565
• PubChem CID: 16409546

CALCULATED PROPERTIES

• Acid pKa: 16.57436
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8887987
• LogD (pH = 7.4): 1.9090495
• Log P: 1.9093142
• Molar Refractivity: 103.9579 cm^3
• Polarizability: 38.62261 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds