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

• ChemBase编号: 582403
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: n1c(onc1CNC(CSCC)C)c1occc1
• Canonical SMILES: CCSCC(NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C12H17N3O2S/c1-3-18-8-9(2)13-7-11-14-12(17-15-11)10-5-4-6-16-10/h4-6,9,13H,3,7-8H2,1-2H3
• InChIKey: ZNJJKUGNLQRMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(ethylsulfanyl)propan-2-yl]({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: [1-(ethylsulfanyl)propan-2-yl]({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: 1-(ethylthio)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-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): 0.64191765
• LogD (pH = 7.4): 2.0952334
• Log P: 2.2862802
• 摩尔折射率: 83.2678 cm^3
• 极化性: 28.245243 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.06
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7