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

• ChemBase编号: 679261
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(c1nnc(o1)C(C)(C)C)Cc1c(C)noc1C
• InChI: InChI=1S/C13H20N4O2/c1-8-10(9(2)19-16-8)7-17(6)12-15-14-11(18-12)13(3,4)5/h7H2,1-6H3
• InChIKey: WURPTSPZAWXIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0894878
• LogD (pH = 7.4): 2.08953
• Log P: 2.0895305
• 摩尔折射率: 74.8244 cm^3
• 极化性: 26.702263 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.15
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4