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

• ChemBase ID: 220121
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H17N3O4/c23-13-4-1-3-12(9-13)20-18(24)11-26-14-6-7-16-15(10-14)19(25)22-8-2-5-17(22)21-16/h1,3-4,6-7,9-10,23H,2,5,8,11H2,(H,20,24)
• InChIKey: HBCJQKYSHORWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276031
• PubChem CID: 17571969

CALCULATED PROPERTIES

• Acid pKa: 9.231776
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6545842
• LogD (pH = 7.4): 1.6686021
• Log P: 1.6751682
• Molar Refractivity: 97.9879 cm^3
• Polarizability: 35.568146 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds