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

• ChemBase ID: 220226
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C22H21N3O5/c26-21(23-14-5-8-18-19(10-14)30-13-29-18)12-28-15-6-7-17-16(11-15)22(27)25-9-3-1-2-4-20(25)24-17/h5-8,10-11H,1-4,9,12-13H2,(H,23,26)
• InChIKey: ZZFHNHPEWUBRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276136
• PubChem CID: 17572051

CALCULATED PROPERTIES

• Acid pKa: 12.583848
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4754596
• LogD (pH = 7.4): 2.4909008
• Log P: 2.4911044
• Molar Refractivity: 110.9759 cm^3
• Polarizability: 41.125507 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds