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

• ChemBase ID: 226853
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NCC1CCOCC1
• InChI: InChI=1S/C19H23N3O4/c23-18(20-11-13-5-8-25-9-6-13)12-26-14-3-4-16-15(10-14)19(24)22-7-1-2-17(22)21-16/h3-4,10,13H,1-2,5-9,11-12H2,(H,20,23)
• InChIKey: KGFOUTHDRLILHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282763
• PubChem CID: 71754001

CALCULATED PROPERTIES

• Acid pKa: 14.510335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36243463
• LogD (pH = 7.4): 0.38268715
• Log P: 0.3829519
• Molar Refractivity: 97.7421 cm^3
• Polarizability: 36.407475 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds