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

• ChemBase编号: 491221
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(onc1CC1CC1)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CCc1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-19(9-7-13-4-2-3-8-16-13)11-15-17-14(18-20-15)10-12-5-6-12/h2-4,8,12H,5-7,9-11H2,1H3
• InChIKey: RJSQYYAYBKBQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-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): 0.79016525
• LogD (pH = 7.4): 2.0477867
• Log P: 2.1526735
• 摩尔折射率: 77.7754 cm^3
• 极化性: 29.505713 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: 1.17
• LOG S: -1.91
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7