[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 489142
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1C1CCC1)CN(Cc1nc(ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H20N4O/c1-11-5-3-8-13(16-11)9-19(2)10-14-17-15(20-18-14)12-6-4-7-12/h3,5,8,12H,4,6-7,9-10H2,1-2H3
• InChIKey: JVMPTYOWDXLSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(6-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2725775
• LogD (pH = 7.4): 2.3896377
• Log P: 2.3913517
• 摩尔折射率: 77.6934 cm^3
• 极化性: 29.503561 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -0.36
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5