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

• ChemBase ID: 219212
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C17H21N3O3/c1-2-3-8-18-16(21)11-23-12-6-7-14-13(10-12)17(22)20-9-4-5-15(20)19-14/h6-7,10H,2-5,8-9,11H2,1H3,(H,18,21)
• InChIKey: WQZUCYFLUDWTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275122
• PubChem CID: 16409126

CALCULATED PROPERTIES

• Acid pKa: 14.529412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2645468
• LogD (pH = 7.4): 1.2847993
• Log P: 1.285064
• Molar Refractivity: 88.3222 cm^3
• Polarizability: 32.735485 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds