(2R,6R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 376391
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)c(nc(o1)CC)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1oc(nc1C)CC)C
• InChI: InChI=1S/C16H22N2O2/c1-5-8-13-10-7-9-11(3)18(13)16(19)15-12(4)17-14(6-2)20-15/h5,7,9,11,13H,1,6,8,10H2,2-4H3/t11-,13-/m1/s1
• InChIKey: CEWQLSVQFGAIND-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 2.228706
• LogD (pH = 7.4): 2.2287066
• Log P: 2.2287066
• 摩尔折射率: 80.2871 cm^3
• 极化性: 29.883743 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.14
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4