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

• ChemBase编号: 349260
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(noc1CC(C)C)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)Cc1cccnc1
• InChI: InChI=1S/C14H20N4O/c1-11(2)7-14-16-13(17-19-14)10-18(3)9-12-5-4-6-15-8-12/h4-6,8,11H,7,9-10H2,1-3H3
• InChIKey: IQFTYQHHBGAZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(5-isobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0750778
• LogD (pH = 7.4): 2.2700882
• Log P: 2.273217
• 摩尔折射率: 75.4004 cm^3
• 极化性: 28.464626 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: 1.76
• LOG S: -0.29
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6