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

• ChemBase编号: 387603
• 分子式: C20H23ClN2O6
• 平均质量: 422.85942
• 单一同位素质量: 422.12446415
• SMILES: c1(C(=O)N2CC(C(=O)OCC)CCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C20H23ClN2O6/c1-3-27-20(25)13-5-4-8-23(11-13)19(24)17-10-15(29-22-17)12-28-18-7-6-14(26-2)9-16(18)21/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
• InChIKey: VCTHTWGMUFHRIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6865304
• LogD (pH = 7.4): 2.6865304
• Log P: 2.6865304
• 摩尔折射率: 105.9667 cm^3
• 极化性: 40.593815 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.05
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5