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

• ChemBase ID: 219944
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C17H21N3O4/c1-23-9-3-7-18-16(21)11-24-12-5-6-14-13(10-12)17(22)20-8-2-4-15(20)19-14/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,21)
• InChIKey: JFHOOHRRGBSWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275854
• PubChem CID: 17571812

CALCULATED PROPERTIES

• Acid pKa: 14.461063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04636798
• LogD (pH = 7.4): -0.026115477
• Log P: -0.025850743
• Molar Refractivity: 90.3575 cm^3
• Polarizability: 33.459538 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds