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

• ChemBase ID: 219940
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)9-18-16(21)10-23-12-5-6-14-13(8-12)17(22)20-7-3-4-15(20)19-14/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,21)
• InChIKey: CYBBNQXNEPWKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275850
• PubChem CID: 17571808

CALCULATED PROPERTIES

• Acid pKa: 14.519595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.184951
• LogD (pH = 7.4): 1.2052034
• Log P: 1.2054682
• Molar Refractivity: 88.1928 cm^3
• Polarizability: 32.735485 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds