N-(3,5-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 219945
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)COc2ccc3c(c2)c(=O)n2c(n3)CCCCC2)cc(c1)OC
• InChI: InChI=1S/C23H25N3O5/c1-29-17-10-15(11-18(12-17)30-2)24-22(27)14-31-16-7-8-20-19(13-16)23(28)26-9-5-3-4-6-21(26)25-20/h7-8,10-13H,3-6,9,14H2,1-2H3,(H,24,27)
• InChIKey: UCCAYZPXHMQJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275855
• PubChem CID: 17571813

CALCULATED PROPERTIES

• Acid pKa: 12.237017
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5368836
• LogD (pH = 7.4): 2.5523214
• Log P: 2.5525284
• Molar Refractivity: 118.1354 cm^3
• Polarizability: 43.679813 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