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

• ChemBase编号: 549053
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(nc(CN2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)c(o1)C)c1cocc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1cocc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-3-8-20-11-7-12-22(18-9-5-4-6-10-18)25(20)15-21-17(2)27-23(24-21)19-13-14-26-16-19/h3-7,9-10,12-14,16,20,22H,1,8,11,15H2,2H3/t20-,22+/m1/s1
• InChIKey: RFOHAMIKCSVRDA-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6R)-1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6S*)-2-allyl-1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-phenyl-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): 2.3413112
• LogD (pH = 7.4): 4.1057363
• Log P: 4.810853
• 摩尔折射率: 118.5279 cm^3
• 极化性: 41.72479 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.69
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6