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

• ChemBase编号: 350266
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(onc1CCC)CN(Cc1ccncc1)CC
• Canonical SMILES: CCCc1noc(n1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C14H20N4O/c1-3-5-13-16-14(19-17-13)11-18(4-2)10-12-6-8-15-9-7-12/h6-9H,3-5,10-11H2,1-2H3
• InChIKey: AMQGLLIYFCHBPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.414701
• LogD (pH = 7.4): 2.2799027
• Log P: 2.3150702
• 摩尔折射率: 75.6004 cm^3
• 极化性: 28.464031 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: 1.46
• LOG S: -0.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4