ethyl 4-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-amido]piperidine-1-carboxylate

• ChemBase编号: 480468
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O5/c1-4-27-21(26)24-10-8-16(9-11-24)22-20(25)18-12-17(29-23-18)13-28-19-14(2)6-5-7-15(19)3/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,22,25)
• InChIKey: JITUFMNRBSZJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-[({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.300691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.541403
• LogD (pH = 7.4): 2.5413983
• Log P: 2.5414033
• 摩尔折射率: 108.2333 cm^3
• 极化性: 40.766052 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 3.17
• LOG S: -6.42
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5