N-(4-hydroxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220383
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H17N3O4/c23-13-5-3-12(4-6-13)20-18(24)11-26-14-7-8-16-15(10-14)19(25)22-9-1-2-17(22)21-16/h3-8,10,23H,1-2,9,11H2,(H,20,24)
• InChIKey: JWWYBIASQFBSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276293
• PubChem CID: 17572197

CALCULATED PROPERTIES

• Acid pKa: 9.436276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.65461
• LogD (pH = 7.4): 1.6709566
• Log P: 1.6751682
• Molar Refractivity: 97.9879 cm^3
• Polarizability: 35.567375 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