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

• ChemBase ID: 222031
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1c(OC)cccc1)cc3
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c1-28-19-8-5-4-7-16(19)14-23-21(26)15-10-11-17-18(13-15)24-20-9-3-2-6-12-25(20)22(17)27/h4-5,7-8,10-11,13H,2-3,6,9,12,14H2,1H3,(H,23,26)
• InChIKey: XMXYOUXAJYVGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277941
• PubChem CID: 2648520

CALCULATED PROPERTIES

• Molar Refractivity: 109.4348 cm^3
• Polarizability: 40.24611 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.863801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.753945
• LogD (pH = 7.4): 2.7543695
• Log P: 2.754375

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds