(3E)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-3-enamide

• ChemBase编号: 698074
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)C/C=C/C
• Canonical SMILES: OCCN(C(=O)C/C=C/C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H21NO2S/c1-3-4-5-15(18)16(10-11-17)12-13-6-8-14(19-2)9-7-13/h3-4,6-9,17H,5,10-12H2,1-2H3/b4-3+
• InChIKey: XCWLMNHYRZARGI-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-3-enamide
• IUPAC传统名: (3E)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pent-3-enamide
• 别名: (3E)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]pent-3-enamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3074036
• LogD (pH = 7.4): 2.3074036
• Log P: 2.3074036
• 摩尔折射率: 82.8686 cm^3
• 极化性: 31.52762 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: 2.57
• LOG S: -3.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7