5-(5-cyanothiophen-2-yl)-N-(2-methoxyethyl)furan-2-carboxamide

• ChemBase编号: 539709
• 分子式: C13H12N2O3S
• 平均质量: 276.31098
• 单一同位素质量: 276.05686325
• SMILES: c1(c2sc(C#N)cc2)oc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(o1)c1ccc(s1)C#N
• InChI: InChI=1S/C13H12N2O3S/c1-17-7-6-15-13(16)11-4-3-10(18-11)12-5-2-9(8-14)19-12/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: UDEWYRIGXKMKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-cyanothiophen-2-yl)-N-(2-methoxyethyl)furan-2-carboxamide
• IUPAC传统名: 5-(5-cyanothiophen-2-yl)-N-(2-methoxyethyl)furan-2-carboxamide
• 别名: 5-(5-cyano-2-thienyl)-N-(2-methoxyethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.308373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3937434
• LogD (pH = 7.4): 1.3937434
• Log P: 1.3937434
• 摩尔折射率: 70.8768 cm^3
• 极化性: 27.75244 Å^3
• 极化表面积: 75.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.87
• 极化表面积: 75.26 Å^2
• 可自由旋转的化学键: 5