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

• ChemBase ID: 219921
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)O
• InChI: InChI=1S/C17H21N3O5/c1-24-9-11(21)8-18-16(22)10-25-12-4-5-14-13(7-12)17(23)20-6-2-3-15(20)19-14/h4-5,7,11,21H,2-3,6,8-10H2,1H3,(H,18,22)
• InChIKey: DGGBHQUANQOWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275831
• PubChem CID: 17571790

CALCULATED PROPERTIES

• Acid pKa: 13.347878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7366627
• LogD (pH = 7.4): -0.7164106
• Log P: -0.7161454
• Molar Refractivity: 91.4546 cm^3
• Polarizability: 34.124043 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds