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

• ChemBase ID: 220296
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C18H23N3O4/c1-24-10-8-19-17(22)12-25-13-6-7-15-14(11-13)18(23)21-9-4-2-3-5-16(21)20-15/h6-7,11H,2-5,8-10,12H2,1H3,(H,19,22)
• InChIKey: KJKIYIWHCLILPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276206
• PubChem CID: 17572118

CALCULATED PROPERTIES

• Acid pKa: 14.296109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78768015
• LogD (pH = 7.4): 0.8031261
• Log P: 0.80332685
• Molar Refractivity: 94.6941 cm^3
• Polarizability: 35.29144 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds