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

• ChemBase编号: 733566
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(onc1CCC)CN(CCc1ncccc1)C
• Canonical SMILES: CCCc1noc(n1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C14H20N4O/c1-3-6-13-16-14(19-17-13)11-18(2)10-8-12-7-4-5-9-15-12/h4-5,7,9H,3,6,8,10-11H2,1-2H3
• InChIKey: QMQRZNAKYLZERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9519808
• LogD (pH = 7.4): 2.2101352
• Log P: 2.315177
• 摩尔折射率: 75.029 cm^3
• 极化性: 28.391539 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.73
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5