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

• ChemBase ID: 221587
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)NCCc1ccc(cc1)OC)cc3)CC=C)CCCCC2
• Canonical SMILES: C=CCc1c(OCC(=O)NCCc2ccc(cc2)OC)ccc2c1c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C27H31N3O4/c1-3-7-21-23(34-18-25(31)28-16-15-19-9-11-20(33-2)12-10-19)14-13-22-26(21)27(32)30-17-6-4-5-8-24(30)29-22/h3,9-14H,1,4-8,15-18H2,2H3,(H,28,31)
• InChIKey: HZIDTZVXHXCTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277497
• PubChem CID: 29147745

CALCULATED PROPERTIES

• Acid pKa: 14.6204405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7970712
• LogD (pH = 7.4): 3.8042438
• Log P: 3.804336
• Molar Refractivity: 133.7687 cm^3
• Polarizability: 50.10156 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds