N-(3,4-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 219976
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C23H25N3O5/c1-29-19-10-7-15(12-20(19)30-2)24-22(27)14-31-16-8-9-18-17(13-16)23(28)26-11-5-3-4-6-21(26)25-18/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,24,27)
• InChIKey: UCAAGAZXUMGPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275886
• PubChem CID: 17571842

CALCULATED PROPERTIES

• Acid pKa: 12.610153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5368836
• LogD (pH = 7.4): 2.552325
• Log P: 2.5525284
• Molar Refractivity: 118.1354 cm^3
• Polarizability: 43.680546 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds