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

• ChemBase编号: 665499
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1C1CCC1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C1CCC1)Cc1ccncc1
• InChI: InChI=1S/C15H20N4O/c1-2-19(10-12-6-8-16-9-7-12)11-14-17-15(20-18-14)13-4-3-5-13/h6-9,13H,2-5,10-11H2,1H3
• InChIKey: OBWBRPJIZWPLDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.015888
• LogD (pH = 7.4): 2.3741581
• Log P: 2.3812973
• 摩尔折射率: 78.3727 cm^3
• 极化性: 29.578197 Å^3

Provided by Chembridge

• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -0.42