N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 623376
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cc2CCCCc2n(c1=O)C)C
• InChI: InChI=1S/C19H28N2O4/c1-20(12-19(13-22)7-9-25-10-8-19)17(23)15-11-14-5-3-4-6-16(14)21(2)18(15)24/h11,22H,3-10,12-13H2,1-2H3
• InChIKey: ISZNCKCKXYOBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.063995145
• LogD (pH = 7.4): -0.063993774
• Log P: -0.06399375
• Molar Refractivity: 97.5221 cm^3
• Polarizability: 36.809807 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -2.96
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4