5-[(methylsulfanyl)methyl]-N-[2-(pyridin-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 527121
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(oc(cc1)CSC)C(=O)NCCc1cnccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C14H16N2O2S/c1-19-10-12-4-5-13(18-12)14(17)16-8-6-11-3-2-7-15-9-11/h2-5,7,9H,6,8,10H2,1H3,(H,16,17)
• InChIKey: MIQLYZPFNGGKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-N-[2-(pyridin-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-[2-(pyridin-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-(2-pyridin-3-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.926814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4475019
• LogD (pH = 7.4): 1.5370876
• Log P: 1.5383933
• 摩尔折射率: 77.1617 cm^3
• 极化性: 29.15798 Å^3
• 极化表面积: 55.13 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: 0.98
• LOG S: -0.75
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6