(2R,6R)-1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 467250
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H26N2O3/c1-5-7-18-9-6-8-17(4)24(18)22(25)20-13-19(27-23-20)14-26-21-12-15(2)10-11-16(21)3/h5-6,8,10-13,17-18H,1,7,9,14H2,2-4H3/t17-,18-/m1/s1
• InChIKey: YMHCUETUYUICJA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6758847
• LogD (pH = 7.4): 4.6758847
• Log P: 4.6758847
• 摩尔折射率: 108.1468 cm^3
• 极化性: 40.15269 Å^3
• 极化表面积: 55.57 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: 4.31
• LOG S: -5.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6