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

• ChemBase编号: 695950
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(noc1CN(Cc1cc2c(OCO2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O3/c1-21(9-12-4-5-14-15(7-12)23-11-22-14)10-16-19-17(20-24-16)13-3-2-6-18-8-13/h2-8H,9-11H2,1H3
• InChIKey: PSEMQHBDDLEEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (1,3-benzodioxol-5-ylmethyl)methyl{[3-(3-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): 1.2388165
• LogD (pH = 7.4): 2.3547797
• Log P: 2.4265153
• 摩尔折射率: 98.1775 cm^3
• 极化性: 33.93474 Å^3
• 极化表面积: 73.51 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: 3.14
• LOG S: -3.24
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5