N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 662581
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: c1(c(n(c(cc1=O)C)CCc1c[nH]c2c1cccc2)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CCc1c[nH]c2c1cccc2)C)NCCC1=CCCCC1
• InChI: InChI=1S/C26H31N3O2/c1-18-16-24(30)25(26(31)27-14-12-20-8-4-3-5-9-20)19(2)29(18)15-13-21-17-28-23-11-7-6-10-22(21)23/h6-8,10-11,16-17,28H,3-5,9,12-15H2,1-2H3,(H,27,31)
• InChIKey: LXENXPLDJWOMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.252136
• LogD (pH = 7.4): 4.2521367
• Log P: 4.2521367
• Molar Refractivity: 129.0696 cm^3
• Polarizability: 48.867607 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.81
• LOG S: -7.59
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 7