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

• ChemBase ID: 220198
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C23H25N3O4/c1-29-20-8-5-4-7-16(20)14-24-22(27)15-30-17-10-11-19-18(13-17)23(28)26-12-6-2-3-9-21(26)25-19/h4-5,7-8,10-11,13H,2-3,6,9,12,14-15H2,1H3,(H,24,27)
• InChIKey: PHTYPDSKAFKFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276108
• PubChem CID: 17572029

CALCULATED PROPERTIES

• Acid pKa: 13.384892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4014575
• LogD (pH = 7.4): 2.416903
• Log P: 2.4171042
• Molar Refractivity: 114.7264 cm^3
• Polarizability: 42.990036 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds