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

• ChemBase编号: 829809
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: n1c(noc1CN(Cc1cc2c(nsn2)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H14N6OS/c1-22(9-11-2-3-13-14(8-11)21-24-20-13)10-15-18-16(19-23-15)12-4-6-17-7-5-12/h2-8H,9-10H2,1H3
• InChIKey: HNWDYGLZGWTRAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5606027
• LogD (pH = 7.4): 2.7760642
• Log P: 2.8714957
• 摩尔折射率: 102.893 cm^3
• 极化性: 35.924007 Å^3
• 极化表面积: 80.83 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: 2.85
• LOG S: -3.09
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5