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

• ChemBase ID: 226095
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C24H27N3O5/c1-30-20-10-7-16(12-21(20)31-2)14-25-23(28)15-32-17-8-9-19-18(13-17)24(29)27-11-5-3-4-6-22(27)26-19/h7-10,12-13H,3-6,11,14-15H2,1-2H3,(H,25,28)
• InChIKey: LDZZSFNIEBOZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282005
• PubChem CID: 71692074

CALCULATED PROPERTIES

• Acid pKa: 13.468618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2437863
• LogD (pH = 7.4): 2.2592318
• Log P: 2.259433
• Molar Refractivity: 121.1896 cm^3
• Polarizability: 45.52469 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds