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

• ChemBase ID: 220172
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)9-10-21-19(24)13-26-15-7-8-17-16(12-15)20(25)23-11-5-3-4-6-18(23)22-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: CWNLPJGIHWQDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276082
• PubChem CID: 17572007

CALCULATED PROPERTIES

• Acid pKa: 14.60376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4455738
• LogD (pH = 7.4): 2.4610198
• Log P: 2.4612205
• Molar Refractivity: 102.0728 cm^3
• Polarizability: 38.244545 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds