5-cyclobutyl-N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 429609
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: o1c(nnc1C1CCC1)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H21N3O/c1-10(11-6-3-2-4-7-11)15-14-17-16-13(18-14)12-8-5-9-12/h6,10,12H,2-5,7-9H2,1H3,(H,15,17)
• InChIKey: SQUFREDIJZPYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.388367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6623702
• LogD (pH = 7.4): 2.6619523
• Log P: 2.662376
• 摩尔折射率: 74.0284 cm^3
• 极化性: 26.898151 Å^3
• 极化表面积: 50.95 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.51
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4