N-hexyl-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220216
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-3-4-7-12-22-20(25)15-27-16-10-11-18-17(14-16)21(26)24-13-8-5-6-9-19(24)23-18/h10-11,14H,2-9,12-13,15H2,1H3,(H,22,25)
• InChIKey: SQORXWIDMNHVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-hexyl-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276126
• PubChem CID: 17572043

CALCULATED PROPERTIES

• Acid pKa: 14.672901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.047692
• LogD (pH = 7.4): 3.063138
• Log P: 3.0633388
• Molar Refractivity: 106.7262 cm^3
• Polarizability: 40.082607 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