5-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 492888
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: o1c(nnc1NCCCc1c(onc1C)C)C(C)(C)C
• Canonical SMILES: Cc1onc(c1CCCNc1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C14H22N4O2/c1-9-11(10(2)20-18-9)7-6-8-15-13-17-16-12(19-13)14(3,4)5/h6-8H2,1-5H3,(H,15,17)
• InChIKey: OALBTQWMPILXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.08385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1874137
• LogD (pH = 7.4): 2.1874852
• Log P: 2.1874948
• 摩尔折射率: 79.9456 cm^3
• 极化性: 28.461254 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.88
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6