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

• ChemBase编号: 741852
• 分子式: C19H21ClFN3O5
• 平均质量: 425.8385432
• 单一同位素质量: 425.11537669
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFN3O5/c1-2-27-19(26)24-7-5-13(6-8-24)22-18(25)16-10-14(29-23-16)11-28-17-4-3-12(21)9-15(17)20/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,22,25)
• InChIKey: JFIAXOYNFDEFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.261307
• LogD (pH = 7.4): 2.2613022
• Log P: 2.261307
• 摩尔折射率: 103.1721 cm^3
• 极化性: 38.982555 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: 2.99
• LOG S: -6.65
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5