(2R,6R)-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 395188
• Molecular Formular: C20H23FN2O
• Molecular Mass: 326.4078232
• Monoisotopic Mass: 326.17944159
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN2O/c1-4-6-18-8-5-7-14(2)23(18)13-19-15(3)24-20(22-19)16-9-11-17(21)12-10-16/h4-5,7,9-12,14,18H,1,6,8,13H2,2-3H3/t14-,18-/m1/s1
• InChIKey: HBYGDWXTOQPIFJ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• Synonyms: (2R*,6R*)-2-allyl-1-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7176385
• LogD (pH = 7.4): 3.4887326
• Log P: 4.4456444
• Molar Refractivity: 106.3669 cm^3
• Polarizability: 36.726143 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.65
• LOG S: -3.48
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5