N-(cyclohex-1-en-1-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 388518
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c12C(C(=O)NCC3=CCCCC3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H22N2O3/c1-23-13-7-8-16-14(9-13)15(10-17(21)20-16)18(22)19-11-12-5-3-2-4-6-12/h5,7-9,15H,2-4,6,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MZRKZVFXQAMREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(1-cyclohexen-1-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1836815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.785083
• LogD (pH = 7.4): 1.785083
• Log P: 1.785083
• Molar Refractivity: 90.1259 cm^3
• Polarizability: 33.808853 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.33
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4