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

• ChemBase编号: 712218
• 分子式: C21H25ClN2O5
• 平均质量: 420.8866
• 单一同位素质量: 420.14519959
• SMILES: c1(C(=O)N2CC(C(=O)OCC)CCC2)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C21H25ClN2O5/c1-4-27-21(26)15-6-5-7-24(11-15)20(25)18-10-17(29-23-18)12-28-16-8-13(2)19(22)14(3)9-16/h8-10,15H,4-7,11-12H2,1-3H3
• InChIKey: WRRDEEOJXCYNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8710444
• LogD (pH = 7.4): 3.8710444
• Log P: 3.8710444
• 摩尔折射率: 109.5859 cm^3
• 极化性: 41.52154 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -6.07
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5