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

• ChemBase ID: 220166
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-21(4-2)18(23)13-25-14-9-10-16-15(12-14)19(24)22-11-7-5-6-8-17(22)20-16/h9-10,12H,3-8,11,13H2,1-2H3
• InChIKey: KXWXZNOPGHXJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276076
• PubChem CID: 17572003

CALCULATED PROPERTIES

• Acid pKa: 16.591774
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7719489
• LogD (pH = 7.4): 1.7873937
• Log P: 1.7875943
• Molar Refractivity: 98.0445 cm^3
• Polarizability: 36.40726 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds