2-(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 573168
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(noc1CN1[C@H](C=C(C[C@@H]1CC=C)C)CC=C)c1ncccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1onc(n1)c1ccccn1)CC=C)C
• InChI: InChI=1S/C20H24N4O/c1-4-8-16-12-15(3)13-17(9-5-2)24(16)14-19-22-20(23-25-19)18-10-6-7-11-21-18/h4-7,10-12,16-17H,1-2,8-9,13-14H2,3H3/t16-,17-/m0/s1
• InChIKey: OCVJXVCLCYMUDO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6573311
• LogD (pH = 7.4): 3.4486635
• Log P: 4.4099054
• 摩尔折射率: 111.9884 cm^3
• 极化性: 38.859608 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7