2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 220206
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C21H29N3O4/c1-15(2)27-12-6-10-22-20(25)14-28-16-8-9-18-17(13-16)21(26)24-11-5-3-4-7-19(24)23-18/h8-9,13,15H,3-7,10-12,14H2,1-2H3,(H,22,25)
• InChIKey: UYTGTKGJQKYNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276116
• PubChem CID: 17572034

CALCULATED PROPERTIES

• Acid pKa: 14.603073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6210228
• LogD (pH = 7.4): 1.6364689
• Log P: 1.6366695
• Molar Refractivity: 108.7269 cm^3
• Polarizability: 40.79413 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds