(2R,6R)-1-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 321706
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C21H23ClN2O4/c1-4-6-15-8-5-7-14(2)24(15)21(25)19-12-17(28-23-19)13-27-20-10-9-16(26-3)11-18(20)22/h4-5,7,9-12,14-15H,1,6,8,13H2,2-3H3/t14-,15-/m1/s1
• InChIKey: FBRQUDXSABDELE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[5-(2-chloro-4-methoxyphenoxymethyl)-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-chloro-4-methoxyphenoxymethyl)-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-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0954156
• LogD (pH = 7.4): 4.0954156
• Log P: 4.0954156
• 摩尔折射率: 109.3324 cm^3
• 极化性: 41.070156 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.88
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6