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

• ChemBase编号: 855666
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(noc1C(c1ccccc1)NC)c1nnccc1
• Canonical SMILES: CNC(c1onc(n1)c1cccnn1)c1ccccc1
• InChI: InChI=1S/C14H13N5O/c1-15-12(10-6-3-2-4-7-10)14-17-13(19-20-14)11-8-5-9-16-18-11/h2-9,12,15H,1H3
• InChIKey: GKMBTJJZFIXORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36513433
• LogD (pH = 7.4): 1.6433021
• Log P: 1.757666
• 摩尔折射率: 86.3525 cm^3
• 极化性: 28.747583 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.74
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4