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

• ChemBase编号: 641882
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: n1c(noc1CN(C(c1sccc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(c1cccs1)C)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O3S/c1-11(15-4-3-7-24-15)20(2)9-16-18-17(19-23-16)12-5-6-13-14(8-12)22-10-21-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: MBLJOTBIRVLJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2748551
• LogD (pH = 7.4): 3.768142
• Log P: 3.9818742
• 摩尔折射率: 101.6431 cm^3
• 极化性: 35.33358 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.01
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5