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

• ChemBase ID: 222169
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c1-28-17-9-6-15(7-10-17)14-23-21(26)16-8-11-18-19(13-16)24-20-5-3-2-4-12-25(20)22(18)27/h6-11,13H,2-5,12,14H2,1H3,(H,23,26)
• InChIKey: ITWURWYYUGNARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278079
• PubChem CID: 2648506

CALCULATED PROPERTIES

• Acid pKa: 13.944382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.753945
• LogD (pH = 7.4): 2.7543695
• Log P: 2.754375
• Molar Refractivity: 109.4348 cm^3
• Polarizability: 40.245872 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds