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

• ChemBase编号: 544121
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(nc(on1)CN(C(c1cc(OC)ccc1)C)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)C(N(Cc1onc(n1)c1cccs1)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-12(13-6-4-7-14(10-13)21-3)20(2)11-16-18-17(19-22-16)15-8-5-9-23-15/h4-10,12H,11H2,1-3H3
• InChIKey: IEKUPYYGMOPRGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2474377
• LogD (pH = 7.4): 3.6599886
• Log P: 3.8272247
• 摩尔折射率: 102.3394 cm^3
• 极化性: 35.391537 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.54
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5