N-[2-(4-methoxyphenyl)ethyl]-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase ID: 222403
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C23H25N3O3/c1-29-18-9-6-16(7-10-18)12-13-24-22(27)17-8-11-19-20(15-17)25-21-5-3-2-4-14-26(21)23(19)28/h6-11,15H,2-5,12-14H2,1H3,(H,24,27)
• InChIKey: UGTQITFONVCJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

Database IDs

• PubChem SID: 164278313
• PubChem CID: 34820867

CALCULATED PROPERTIES

• Acid pKa: 13.946683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0426052
• LogD (pH = 7.4): 3.0430307
• Log P: 3.0430362
• Molar Refractivity: 114.1898 cm^3
• Polarizability: 42.087124 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds