N-(5-hydroxypentyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220069
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C20H27N3O4/c24-12-6-2-4-10-21-19(25)14-27-15-8-9-17-16(13-15)20(26)23-11-5-1-3-7-18(23)22-17/h8-9,13,24H,1-7,10-12,14H2,(H,21,25)
• InChIKey: KNKHQSBZGPQBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxypentyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-(5-hydroxypentyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275979
• PubChem CID: 17571924

CALCULATED PROPERTIES

• Acid pKa: 14.538154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1664448
• LogD (pH = 7.4): 1.1818907
• Log P: 1.1820915
• Molar Refractivity: 104.0539 cm^3
• Polarizability: 38.888287 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds