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

• ChemBase编号: 862409
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H22F2N2O/c1-4-6-18-8-5-7-13(2)24(18)12-19-14(3)25-20(23-19)15-9-16(21)11-17(22)10-15/h4-5,7,9-11,13,18H,1,6,8,12H2,2-3H3/t13-,18-/m1/s1
• InChIKey: YRMOPIHBHAOEBL-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9188905
• LogD (pH = 7.4): 3.6926596
• Log P: 4.5883465
• 摩尔折射率: 106.5833 cm^3
• 极化性: 36.386333 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.85
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5