N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 605593
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCC1=CCCCC1
• InChI: InChI=1S/C18H24N2O2/c1-20-16-10-6-5-9-14(16)11-15(18(20)22)17(21)19-12-13-7-3-2-4-8-13/h7,11H,2-6,8-10,12H2,1H3,(H,19,21)
• InChIKey: OESWHVZZQMAJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.390887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9799708
• LogD (pH = 7.4): 1.9799712
• Log P: 1.9799712
• Molar Refractivity: 89.6771 cm^3
• Polarizability: 33.38716 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -3.71
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3