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

• ChemBase ID: 219827
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)11-20-18(23)12-25-14-7-8-16-15(10-14)19(24)22-9-5-3-4-6-17(22)21-16/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: VCIVGFITNPDSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275737
• PubChem CID: 17571712

CALCULATED PROPERTIES

• Acid pKa: 14.5196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0789587
• LogD (pH = 7.4): 2.0944047
• Log P: 2.0946054
• Molar Refractivity: 97.3948 cm^3
• Polarizability: 36.40726 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds