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

• ChemBase编号: 363479
• 分子式: C20H23ClN2O
• 平均质量: 342.86242
• 单一同位素质量: 342.14989105
• SMILES: c1(nc(c(o1)C)CN1[C@@H](C=CC[C@H]1CC=C)C)c1c(Cl)cccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C20H23ClN2O/c1-4-8-16-10-7-9-14(2)23(16)13-19-15(3)24-20(22-19)17-11-5-6-12-18(17)21/h4-7,9,11-12,14,16H,1,8,10,13H2,2-3H3/t14-,16-/m1/s1
• InChIKey: JCGFHEAEDBCMEW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[2-(2-chlorophenyl)-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-(2-chlorophenyl)-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-chlorophenyl)-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): 2.2035525
• LogD (pH = 7.4): 3.9760945
• Log P: 4.906987
• 摩尔折射率: 110.9553 cm^3
• 极化性: 38.96828 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.62
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5