4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl N,N-dimethylsulfamate

• ChemBase编号: 86385
• 分子式: C14H18ClN3O4S
• 平均质量: 359.82842
• 单一同位素质量: 359.07065475
• SMILES: S(=O)(=O)(Oc1ccc(cc1)c1noc(n1)C(CCl)(C)C)N(C)C
• Canonical SMILES: ClCC(c1onc(n1)c1ccc(cc1)OS(=O)(=O)N(C)C)(C)C
• InChI: InChI=1S/C14H18ClN3O4S/c1-14(2,9-15)13-16-12(17-21-13)10-5-7-11(8-6-10)22-23(19,20)18(3)4/h5-8H,9H2,1-4H3
• InChIKey: GJAXJMGUUTZSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl N,N-dimethylsulfamate
• IUPAC传统名: 4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl N,N-dimethylsulfamate
• 别名: 4-[5-(2-chloro-1,1-dimethylethyl)-1,2,4-oxadiazol-3-yl]phenyl-N,N-dimethylsulphamate

登记号

• MDL号: MFCD02090266
• PubChem SID: 162073501
• PubChem CID: 2798679

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4156263
• LogD (pH = 7.4): 3.4156263
• Log P: 3.4156263
• 摩尔折射率: 98.3555 cm^3
• 极化性: 34.593174 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true