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

• ChemBase ID: 220346
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)N(C)C
• Canonical SMILES: CN(C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C17H21N3O3/c1-19(2)16(21)11-23-12-7-8-14-13(10-12)17(22)20-9-5-3-4-6-15(20)18-14/h7-8,10H,3-6,9,11H2,1-2H3
• InChIKey: ZVSHPWSHXVJTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276256
• PubChem CID: 17572167

CALCULATED PROPERTIES

• Acid pKa: 16.648996
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.058333
• LogD (pH = 7.4): 1.0737778
• Log P: 1.0739784
• Molar Refractivity: 88.5473 cm^3
• Polarizability: 32.735485 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds