[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 383489
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(noc1C1CCC1)CN(Cc1onc(c1)C)CC
• Canonical SMILES: CCN(Cc1onc(c1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H20N4O2/c1-3-18(8-12-7-10(2)16-19-12)9-13-15-14(20-17-13)11-5-4-6-11/h7,11H,3-6,8-9H2,1-2H3
• InChIKey: HMBHKYFRFIMDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(3-methylisoxazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0225947
• LogD (pH = 7.4): 2.1526887
• Log P: 2.154627
• 摩尔折射率: 76.4406 cm^3
• 极化性: 28.264256 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.6
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6