ethyl 2-{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate

• ChemBase编号: 388248
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O6/c1-3-28-20(25)14-22(10-5-4-6-11-22)23-21(26)19-13-18(30-24-19)15-29-17-9-7-8-16(12-17)27-2/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3,(H,23,26)
• InChIKey: WDDOTTUXTGKIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate
• IUPAC传统名: ethyl 2-{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate
• 别名: ethyl {1-[({5-[(3-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]cyclohexyl}acetate

理论计算性质

JChem

• Acid pKa: 12.421958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0678267
• LogD (pH = 7.4): 3.0678232
• Log P: 3.067827
• 摩尔折射率: 109.7251 cm^3
• 极化性: 42.302246 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.11
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 7