5-cyclobutyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 606065
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: o1c(nnc1NCCc1nc(no1)COC)C1CCC1
• Canonical SMILES: COCc1noc(n1)CCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C12H17N5O3/c1-18-7-9-14-10(20-17-9)5-6-13-12-16-15-11(19-12)8-3-2-4-8/h8H,2-7H2,1H3,(H,13,16)
• InChIKey: KWIYNLYWHNKPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.721754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66538477
• LogD (pH = 7.4): 0.6653846
• Log P: 0.66540486
• 摩尔折射率: 73.4245 cm^3
• 极化性: 25.995857 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.86
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7