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

• ChemBase ID: 219916
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C17H21N3O4/c21-9-7-18-16(22)11-24-12-5-6-14-13(10-12)17(23)20-8-3-1-2-4-15(20)19-14/h5-6,10,21H,1-4,7-9,11H2,(H,18,22)
• InChIKey: NZPSPEHBGUGOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275826
• PubChem CID: 17571785

CALCULATED PROPERTIES

• Acid pKa: 14.191202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14455366
• LogD (pH = 7.4): 0.1599996
• Log P: 0.16020034
• Molar Refractivity: 89.9429 cm^3
• Polarizability: 33.38981 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds