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

• ChemBase编号: 544589
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(c(oc1c1occc1)C)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccco1)C
• InChI: InChI=1S/C18H22N2O2/c1-4-7-15-9-5-8-13(2)20(15)12-16-14(3)22-18(19-16)17-10-6-11-21-17/h4-6,8,10-11,13,15H,1,7,9,12H2,2-3H3/t13-,15-/m1/s1
• InChIKey: UMCFBINULBTJER-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(furan-2-yl)-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-(furan-2-yl)-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-furyl)-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): 0.83571726
• LogD (pH = 7.4): 2.6056206
• Log P: 3.3631892
• 摩尔折射率: 98.5414 cm^3
• 极化性: 33.961617 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.25
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5