ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl][3-(methylsulfanyl)butyl]amine

• ChemBase编号: 739043
• 分子式: C12H23N3OS
• 平均质量: 257.39552
• 单一同位素质量: 257.15618337
• SMILES: c1(nnc(o1)CC)CN(CCC(SC)C)CC
• Canonical SMILES: CSC(CCN(Cc1nnc(o1)CC)CC)C
• InChI: InChI=1S/C12H23N3OS/c1-5-11-13-14-12(16-11)9-15(6-2)8-7-10(3)17-4/h10H,5-9H2,1-4H3
• InChIKey: DWRWSZPTHNSMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl][3-(methylsulfanyl)butyl]amine
• IUPAC传统名: ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl][3-(methylsulfanyl)butyl]amine
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(methylthio)butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41087875
• LogD (pH = 7.4): 1.1765517
• Log P: 1.4706907
• 摩尔折射率: 74.9748 cm^3
• 极化性: 28.359058 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.03
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8