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

• ChemBase ID: 219518
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C16H19N3O4/c1-22-8-6-17-15(20)10-23-11-4-5-13-12(9-11)16(21)19-7-2-3-14(19)18-13/h4-5,9H,2-3,6-8,10H2,1H3,(H,17,20)
• InChIKey: COHUCKDVDPJHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275428
• PubChem CID: 16409421

CALCULATED PROPERTIES

• Acid pKa: 14.296105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10632771
• LogD (pH = 7.4): -0.08607523
• Log P: -0.08581048
• Molar Refractivity: 85.4921 cm^3
• Polarizability: 31.629078 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds