2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 816374
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: n1c(noc1CN(Cc1sccc1)CCO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCN(Cc1cccs1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O4S/c21-6-5-20(9-13-2-1-7-25-13)10-16-18-17(19-24-16)12-3-4-14-15(8-12)23-11-22-14/h1-4,7-8,21H,5-6,9-11H2
• InChIKey: UFACGGNHBKWTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5704736
• LogD (pH = 7.4): 2.7842982
• Log P: 2.8794348
• 摩尔折射率: 103.5166 cm^3
• 极化性: 35.984356 Å^3
• 极化表面积: 80.85 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: 1
• Log P: 1.93
• LOG S: -2.65
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 7