N-butyl-N-(furan-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 555159
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-2-3-10-21(13-15-8-6-11-24-15)19(23)16-12-14-7-4-5-9-17(14)20-18(16)22/h6,8,11-12H,2-5,7,9-10,13H2,1H3,(H,20,22)
• InChIKey: RDTUQNTVTTZHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-butyl-N-(2-furylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3019307
• LogD (pH = 7.4): 2.3018272
• Log P: 2.3019323
• Molar Refractivity: 94.0362 cm^3
• Polarizability: 35.296276 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.08
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 6