[1-(ethylsulfanyl)propan-2-yl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 758019
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(noc1CNC(CSCC)C)c1c(C)cccc1
• Canonical SMILES: CCSCC(NCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C15H21N3OS/c1-4-20-10-12(3)16-9-14-17-15(18-19-14)13-8-6-5-7-11(13)2/h5-8,12,16H,4,9-10H2,1-3H3
• InChIKey: LDPAGGFZISWSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(ethylsulfanyl)propan-2-yl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(ethylsulfanyl)propan-2-yl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(ethylthio)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.964755
• LogD (pH = 7.4): 3.490099
• Log P: 3.7304912
• 摩尔折射率: 96.0439 cm^3
• 极化性: 33.11848 Å^3
• 极化表面积: 50.95 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.94
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 7