ethyl 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 567754
• 分子式: C19H22ClN3O6
• 平均质量: 423.84748
• 单一同位素质量: 423.11971312
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C19H22ClN3O6/c1-3-27-19(25)23-8-6-22(7-9-23)18(24)16-11-14(29-21-16)12-28-17-5-4-13(26-2)10-15(17)20/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: NVKFSMSXUXCYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0049233
• LogD (pH = 7.4): 2.0049233
• Log P: 2.0049233
• 摩尔折射率: 104.9146 cm^3
• 极化性: 39.93287 Å^3
• 极化表面积: 94.34 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: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.8
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 4