(2S,6S)-4-methyl-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 562284
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)onc(c1)CCc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1onc(c1)CCc1ccccc1)CC=C)C
• InChI: InChI=1S/C24H28N2O2/c1-4-9-21-15-18(3)16-22(10-5-2)26(21)24(27)23-17-20(25-28-23)14-13-19-11-7-6-8-12-19/h4-8,11-12,15,17,21-22H,1-2,9-10,13-14,16H2,3H3/t21-,22-/m0/s1
• InChIKey: GHMXPYUAWGEHDS-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-4-methyl-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2S,6S)-4-methyl-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• Synonyms: (2S*,6S*)-2,6-diallyl-4-methyl-1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.013132
• LogD (pH = 7.4): 5.013133
• Log P: 5.013133
• Molar Refractivity: 114.7261 cm^3
• Polarizability: 42.926064 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.93
• LOG S: -6.14
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 8