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

• ChemBase ID: 227739
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCC(CC)CCCC
• Canonical SMILES: CCCCC(CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)CC
• InChI: InChI=1S/C21H29N3O3/c1-3-5-7-15(4-2)13-22-20(25)14-27-16-9-10-18-17(12-16)21(26)24-11-6-8-19(24)23-18/h9-10,12,15H,3-8,11,13-14H2,1-2H3,(H,22,25)
• InChIKey: ABRJSJBZVWMJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283649
• PubChem CID: 71754858

CALCULATED PROPERTIES

• Acid pKa: 14.784541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9632256
• LogD (pH = 7.4): 2.983478
• Log P: 2.983743
• Molar Refractivity: 106.5968 cm^3
• Polarizability: 40.082607 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds