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

• ChemBase编号: 570093
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(noc1CN(Cc1ccncc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1ccncc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N5O/c1-20(10-12-4-7-16-8-5-12)11-14-18-15(19-21-14)13-3-2-6-17-9-13/h2-9H,10-11H2,1H3
• InChIKey: YFMQGSMWSMGKPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4049296
• LogD (pH = 7.4): 1.4471229
• Log P: 1.5056494
• 摩尔折射率: 90.2537 cm^3
• 极化性: 30.561987 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.47
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5