ethyl 2-chloro-5-{[3-(1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 405906
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: C(=O)(N1CC(c2ncon2)CCC1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N1CCCC(C1)c1nocn1
• InChI: InChI=1S/C17H19ClN4O4/c1-2-25-16(23)13-8-12(5-6-14(13)18)20-17(24)22-7-3-4-11(9-22)15-19-10-26-21-15/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,20,24)
• InChIKey: VSDKOJRNIQGJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-5-{[3-(1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: ethyl 2-chloro-5-[3-(1,2,4-oxadiazol-3-yl)piperidine-1-carbonylamino]benzoate
• 别名: ethyl 2-chloro-5-({[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.043057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1399944
• LogD (pH = 7.4): 3.1399934
• Log P: 3.1399944
• 摩尔折射率: 97.8525 cm^3
• 极化性: 35.98156 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.84
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5