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

• ChemBase编号: 377863
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N5O2S/c1-23(10-13-7-8-15-16(9-13)22-26-21-15)11-18-19-17(20-25-18)12-24-14-5-3-2-4-6-14/h2-9H,10-12H2,1H3
• InChIKey: WZLWQPGBHUFECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[3-(phenoxymethyl)-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): 2.945302
• LogD (pH = 7.4): 3.7215722
• Log P: 3.7500627
• 摩尔折射率: 100.2253 cm^3
• 极化性: 38.654858 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.04
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7