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

• ChemBase编号: 708393
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n1c(onc1c1ccccc1)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1onc(n1)c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2/c1-23(17-20-15(22-25-17)12-6-3-2-4-7-12)11-14-19-16(21-24-14)13-8-5-9-18-10-13/h2-10H,11H2,1H3
• InChIKey: MTYMKYBVPIDMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.872604
• LogD (pH = 7.4): 3.8783076
• Log P: 3.8783808
• 摩尔折射率: 113.797 cm^3
• 极化性: 34.62778 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.09
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5