(2R,6R)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 342851
• Molecular Formular: C20H20F2N2O3
• Molecular Mass: 374.3812064
• Monoisotopic Mass: 374.14419895
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C20H20F2N2O3/c1-3-6-14-8-4-7-13(2)24(14)20(25)18-11-15(27-23-18)12-26-19-16(21)9-5-10-17(19)22/h3-5,7,9-11,13-14H,1,6,8,12H2,2H3/t13-,14-/m1/s1
• InChIKey: VZNMZPJGXVZBLH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• Synonyms: (2R*,6R*)-2-allyl-1-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-6-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9344459
• LogD (pH = 7.4): 3.9344459
• Log P: 3.9344459
• Molar Refractivity: 98.4972 cm^3
• Polarizability: 36.05096 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -4.89
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6