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

• ChemBase ID: 220461
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C15H17N3O4/c19-7-5-16-14(20)9-22-10-3-4-12-11(8-10)15(21)18-6-1-2-13(18)17-12/h3-4,8,19H,1-2,5-7,9H2,(H,16,20)
• InChIKey: UWXAHLDREIOKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276371
• PubChem CID: 17572267

CALCULATED PROPERTIES

• Acid pKa: 14.191198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7494542
• LogD (pH = 7.4): -0.72920173
• Log P: -0.728937
• Molar Refractivity: 80.7409 cm^3
• Polarizability: 29.731266 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds