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

• ChemBase ID: 220341
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-23(25-14-7-10-18-8-3-1-4-9-18)17-30-19-12-13-21-20(16-19)24(29)27-15-6-2-5-11-22(27)26-21/h1,3-4,8-9,12-13,16H,2,5-7,10-11,14-15,17H2,(H,25,28)
• InChIKey: RXSYTSLQGSBAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276251
• PubChem CID: 17572163

CALCULATED PROPERTIES

• Acid pKa: 14.667932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2923586
• LogD (pH = 7.4): 3.3078046
• Log P: 3.3080053
• Molar Refractivity: 117.6192 cm^3
• Polarizability: 44.144123 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds