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

• ChemBase编号: 772970
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(C(c1sccc1)C)C
• Canonical SMILES: CC(c1cccs1)N(Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H18ClN3OS/c1-12(15-8-5-9-23-15)21(2)11-17-19-16(20-22-17)10-13-6-3-4-7-14(13)18/h3-9,12H,10-11H2,1-2H3
• InChIKey: BNJZTERVLQWRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5804963
• LogD (pH = 7.4): 4.7398243
• Log P: 4.8217416
• 摩尔折射率: 94.6162 cm^3
• 极化性: 35.808273 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.44
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6