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

• ChemBase ID: 220162
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NC(CCCCC)C
• Canonical SMILES: CCCCCC(NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-3-4-5-7-14(2)21-19(24)13-26-15-9-10-17-16(12-15)20(25)23-11-6-8-18(23)22-17/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,21,24)
• InChIKey: SBOJPUOFIWYYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276072
• PubChem CID: 17571999

CALCULATED PROPERTIES

• Acid pKa: 14.626722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.570259
• LogD (pH = 7.4): 2.5905116
• Log P: 2.5907764
• Molar Refractivity: 101.943 cm^3
• Polarizability: 38.24454 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds