N-ethyl-3-(methylsulfanyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 329101
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: C(=O)(N(Cc1cc(OCC=C)ccc1)CC)CCSC
• Canonical SMILES: CSCCC(=O)N(Cc1cccc(c1)OCC=C)CC
• InChI: InChI=1S/C16H23NO2S/c1-4-10-19-15-8-6-7-14(12-15)13-17(5-2)16(18)9-11-20-3/h4,6-8,12H,1,5,9-11,13H2,2-3H3
• InChIKey: CIDSZTKPENDRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(methylsulfanyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-ethyl-3-(methylsulfanyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1300666
• LogD (pH = 7.4): 3.1300666
• Log P: 3.1300666
• 摩尔折射率: 86.3276 cm^3
• 极化性: 33.446205 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9