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

• ChemBase编号: 329748
• 分子式: C15H13N7OS
• 平均质量: 339.37502
• 单一同位素质量: 339.09022907
• SMILES: c1(nc(on1)CN(Cc1cc2c(nsn2)cc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H13N7OS/c1-22(8-10-2-3-11-12(6-10)21-24-20-11)9-14-18-15(19-23-14)13-7-16-4-5-17-13/h2-7H,8-9H2,1H3
• InChIKey: BKUMUVHWAXTEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7293012
• LogD (pH = 7.4): 1.9324596
• Log P: 2.0248415
• 摩尔折射率: 100.3641 cm^3
• 极化性: 35.05695 Å^3
• 极化表面积: 93.72 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: 8
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.74
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 5