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

• ChemBase ID: 220331
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C19H25N3O4/c1-25-11-5-9-20-18(23)13-26-14-7-8-16-15(12-14)19(24)22-10-4-2-3-6-17(22)21-16/h7-8,12H,2-6,9-11,13H2,1H3,(H,20,23)
• InChIKey: VQKUZTZDMRNXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276241
• PubChem CID: 17572154

CALCULATED PROPERTIES

• Acid pKa: 14.461067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8476399
• LogD (pH = 7.4): 0.86308587
• Log P: 0.8632866
• Molar Refractivity: 99.5595 cm^3
• Polarizability: 37.1246 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds