1-(methoxymethyl)-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 129754
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: CCCNC(=O)c1cn(c2ccccc2c1=O)COC
• Canonical SMILES: CCCNC(=O)c1cn(COC)c2c(c1=O)cccc2
• InChI: InChI=1S/C15H18N2O3/c1-3-8-16-15(19)12-9-17(10-20-2)13-7-5-4-6-11(13)14(12)18/h4-7,9H,3,8,10H2,1-2H3,(H,16,19)
• InChIKey: RIPDGZHPNKQLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-4-oxo-N-propyl-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: terbequinil
• Synonyms: Terbequinil

Database IDs

• CAS Number: 113079-82-6
• PubChem SID: 162224043
• PubChem CID: 65916
• Chemspider ID: 59325
• Unique Ingredient Identifier: 0DH9WUS03O
• Wikipedia Title: Terbequinil

CALCULATED PROPERTIES

• Acid pKa: 15.148568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7322913
• LogD (pH = 7.4): 1.7322947
• Log P: 1.7322947
• Molar Refractivity: 77.1723 cm^3
• Polarizability: 29.026184 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true