N-(3-hydroxyphenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

• ChemBase ID: 221604
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1cc(O)ccc1)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2cccc(c2)O)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C22H21N3O4/c1-2-5-16-18(29-13-20(27)23-14-6-3-7-15(26)12-14)10-9-17-21(16)22(28)25-11-4-8-19(25)24-17/h2-3,6-7,9-10,12,26H,1,4-5,8,11,13H2,(H,23,27)
• InChIKey: JWZVYQSIVAADEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164277514
• PubChem CID: 29147795

CALCULATED PROPERTIES

• Acid pKa: 9.231773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7642198
• LogD (pH = 7.4): 2.7673113
• Log P: 2.7737389
• Molar Refractivity: 112.2752 cm^3
• Polarizability: 40.826267 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds