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

• ChemBase ID: 220531
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C23H23N3O5/c27-22(24-12-15-5-8-19-20(10-15)31-14-30-19)13-29-16-6-7-18-17(11-16)23(28)26-9-3-1-2-4-21(26)25-18/h5-8,10-11H,1-4,9,12-14H2,(H,24,27)
• InChIKey: FRWXKQZDTAVGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276441
• PubChem CID: 17572331

CALCULATED PROPERTIES

• Acid pKa: 13.3076515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1823623
• LogD (pH = 7.4): 2.1978078
• Log P: 2.198009
• Molar Refractivity: 114.0301 cm^3
• Polarizability: 42.967552 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds