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

• ChemBase编号: 434524
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(onc1CC1CC1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C15H20N4O/c1-11-8-16-6-5-13(11)9-19(2)10-15-17-14(18-20-15)7-12-3-4-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3
• InChIKey: ZHCRIPSNRIGIHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4591047
• LogD (pH = 7.4): 2.2745373
• Log P: 2.3025894
• 摩尔折射率: 78.6394 cm^3
• 极化性: 29.50233 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: 1.29
• LOG S: -1.25
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6