3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(furan-2-yl)ethyl]propanamide

• ChemBase ID: 217902
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)NCCc1occc1
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)NCCc2ccco2)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C22H23N3O6/c1-2-25-12-16(21(27)15-10-18-19(11-17(15)25)31-13-30-18)22(28)24-8-6-20(26)23-7-5-14-4-3-9-29-14/h3-4,9-12H,2,5-8,13H2,1H3,(H,23,26)(H,24,28)
• InChIKey: FZBWFBZZJGMJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(furan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(furan-2-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164273812
• PubChem CID: 16407891

CALCULATED PROPERTIES

• Acid pKa: 14.294424
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7462882
• LogD (pH = 7.4): 0.74628925
• Log P: 0.7462893
• Molar Refractivity: 111.934 cm^3
• Polarizability: 42.231384 Å^3
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds