(2R,6R)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-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: 658783
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1(nc(c(o1)C)CN1[C@@H](C=CC[C@H]1CC=C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C21H23ClN2O3/c1-4-6-15-8-5-7-13(2)24(15)11-18-14(3)27-21(23-18)16-9-19-20(10-17(16)22)26-12-25-19/h4-5,7,9-10,13,15H,1,6,8,11-12H2,2-3H3/t13-,15-/m1/s1
• InChIKey: QCAYUTYWIQWABM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-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-(6-chloro-2H-1,3-benzodioxol-5-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-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• LogD (pH = 7.4): 3.638565
• Log P: 4.5302205
• 摩尔折射率: 116.7222 cm^3
• 极化性: 41.42276 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.86471

Provided by Chembridge

• Log P: 4.62
• LOG S: -2.61
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0