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

• ChemBase ID: 228237
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C20H25N3O4/c1-20(2)11-13(7-9-27-20)21-18(24)12-26-14-5-6-16-15(10-14)19(25)23-8-3-4-17(23)22-16/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: HIVWDJNHQHSZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284147
• PubChem CID: 71755352

CALCULATED PROPERTIES

• Acid pKa: 14.459515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5989856
• LogD (pH = 7.4): 0.6192381
• Log P: 0.61950284
• Molar Refractivity: 101.9811 cm^3
• Polarizability: 38.24048 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds