5-acetyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 726316
• 分子式: C13H14N2O3S2
• 平均质量: 310.39186
• 单一同位素质量: 310.04458432
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)cc(sc1)C(=O)C
• Canonical SMILES: OCCN(C(=O)c1csc(c1)C(=O)C)Cc1nccs1
• InChI: InChI=1S/C13H14N2O3S2/c1-9(17)11-6-10(8-20-11)13(18)15(3-4-16)7-12-14-2-5-19-12/h2,5-6,8,16H,3-4,7H2,1H3
• InChIKey: CAYGIDNGJMVVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.507904
• LogD (pH = 7.4): 0.508095
• Log P: 0.50809747
• 摩尔折射率: 77.6628 cm^3
• 极化性: 29.228462 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.21
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6