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

• ChemBase编号: 360786
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1C1CCC1)CN(Cc1cnccc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C1CCC1)Cc1cccnc1
• InChI: InChI=1S/C15H20N4O/c1-2-19(10-12-5-4-8-16-9-12)11-14-17-15(20-18-14)13-6-3-7-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3
• InChIKey: ZKKBXZFLCMEONC-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-3-ylmethyl)amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0799017
• LogD (pH = 7.4): 2.3758595
• Log P: 2.3812973
• 摩尔折射率: 78.3727 cm^3
• 极化性: 29.57845 Å^3
• 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

Provided by Chembridge

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