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

• ChemBase编号: 600208
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(nc(CN2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)c(o1)C)c1cocc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1nc(oc1C)c1ccoc1)CC=C)C
• InChI: InChI=1S/C21H26N2O2/c1-5-7-18-11-15(3)12-19(8-6-2)23(18)13-20-16(4)25-21(22-20)17-9-10-24-14-17/h5-6,9-11,14,18-19H,1-2,7-8,12-13H2,3-4H3/t18-,19-/m0/s1
• InChIKey: FKOHINQWEQYBJG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-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): 1.3131413
• LogD (pH = 7.4): 3.0136638
• Log P: 4.3496523
• 摩尔折射率: 112.115 cm^3
• 极化性: 39.250423 Å^3
• 极化表面积: 42.41 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: 4.76
• LOG S: -2.96
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 7