N-(2,2-dimethoxyethyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase ID: 224121
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCC(OC)OC)cc3
• Canonical SMILES: COC(CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)OC
• InChI: InChI=1S/C18H23N3O4/c1-24-16(25-2)11-19-17(22)12-7-8-13-14(10-12)20-15-6-4-3-5-9-21(15)18(13)23/h7-8,10,16H,3-6,9,11H2,1-2H3,(H,19,22)
• InChIKey: VWXSKCCQNHJAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethoxyethyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethoxyethyl)-12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

Database IDs

• PubChem SID: 164280031
• PubChem CID: 51052108

CALCULATED PROPERTIES

• Acid pKa: 13.881126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4190701
• LogD (pH = 7.4): 1.4194947
• Log P: 1.4195002
• Molar Refractivity: 95.1836 cm^3
• Polarizability: 35.09757 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds