N-[2-(ethylsulfanyl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 660235
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: c1(C(=O)NCCSCC)c(OCC(=C)C)cccc1
• Canonical SMILES: CCSCCNC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C15H21NO2S/c1-4-19-10-9-16-15(17)13-7-5-6-8-14(13)18-11-12(2)3/h5-8H,2,4,9-11H2,1,3H3,(H,16,17)
• InChIKey: CZXJLRHZDSTEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(ethylthio)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.124511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9099011
• LogD (pH = 7.4): 2.9099011
• Log P: 2.9099011
• 摩尔折射率: 81.8647 cm^3
• 极化性: 31.389246 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.24
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8