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

• ChemBase ID: 220057
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)O
• InChI: InChI=1S/C19H25N3O5/c1-26-11-13(23)10-20-18(24)12-27-14-6-7-16-15(9-14)19(25)22-8-4-2-3-5-17(22)21-16/h6-7,9,13,23H,2-5,8,10-12H2,1H3,(H,20,24)
• InChIKey: IOSMRLYTUVEKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275967
• PubChem CID: 17571913

CALCULATED PROPERTIES

• Polarizability: 37.78154 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.347881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.15734522
• LogD (pH = 7.4): 0.17279077
• Log P: 0.1729919
• Molar Refractivity: 100.6566 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds