N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 838960
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1occc1
• Canonical SMILES: OCCN(C(=O)c1ccco1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H17NO3S/c1-20-13-6-4-12(5-7-13)11-16(8-9-17)15(18)14-3-2-10-19-14/h2-7,10,17H,8-9,11H2,1H3
• InChIKey: FIGMZWKRRVZGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9940732
• LogD (pH = 7.4): 1.9940732
• Log P: 1.9940732
• 摩尔折射率: 80.9845 cm^3
• 极化性: 30.659317 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.09
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6