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

• ChemBase ID: 658783
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: c1(nc(c(o1)C)CN1[C@@H](C=CC[C@H]1CC=C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C21H23ClN2O3/c1-4-6-15-8-5-7-13(2)24(15)11-18-14(3)27-21(23-18)16-9-19-20(10-17(16)22)26-12-25-19/h4-5,7,9-10,13,15H,1,6,8,11-12H2,2-3H3/t13-,15-/m1/s1
• InChIKey: QCAYUTYWIQWABM-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-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-(6-chloro-2H-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.638565
• Log P: 4.5302205
• Molar Refractivity: 116.7222 cm^3
• Polarizability: 41.42276 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.86471

供应商提供(Chembridge)

• Log P: 4.62
• LOG S: -2.61
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0