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

• ChemBase编号: 601567
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(nc(c(o1)C)CN1[C@@H](C=CC[C@H]1CC=C)C)c1c(OCC)cccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccccc1OCC)C
• InChI: InChI=1S/C22H28N2O2/c1-5-10-18-12-9-11-16(3)24(18)15-20-17(4)26-22(23-20)19-13-7-8-14-21(19)25-6-2/h5,7-9,11,13-14,16,18H,1,6,10,12,15H2,2-4H3/t16-,18-/m1/s1
• InChIKey: PWHZXSSQCSSHGB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8102955
• LogD (pH = 7.4): 3.583358
• Log P: 4.502079
• 摩尔折射率: 117.3623 cm^3
• 极化性: 41.46779 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.47
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5