N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-4-ynamide

• ChemBase编号: 782666
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CCC#C
• Canonical SMILES: OCCN(C(=O)CCC#C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H19NO2S/c1-3-4-5-15(18)16(10-11-17)12-13-6-8-14(19-2)9-7-13/h1,6-9,17H,4-5,10-12H2,2H3
• InChIKey: GWSMEZMMYBTHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-4-ynamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-4-ynamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]pent-4-ynamide

理论计算性质

JChem

• Acid pKa: 15.573572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8621705
• LogD (pH = 7.4): 1.8621705
• Log P: 1.8621705
• 摩尔折射率: 80.2136 cm^3
• 极化性: 30.669523 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.8
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8