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

• ChemBase ID: 220222
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C25H29N3O5/c1-31-21-10-7-17(14-22(21)32-2)11-12-26-24(29)16-33-18-8-9-20-19(15-18)25(30)28-13-5-3-4-6-23(28)27-20/h7-10,14-15H,3-6,11-13,16H2,1-2H3,(H,26,29)
• InChIKey: CIBKWBQWSBFUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276132
• PubChem CID: 17572048

CALCULATED PROPERTIES

• Acid pKa: 14.415342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5324476
• LogD (pH = 7.4): 2.5478935
• Log P: 2.548094
• Molar Refractivity: 125.9446 cm^3
• Polarizability: 47.36281 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds