2-(5-acetylthiophen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 763510
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)Cc1cc(sc1)C(=O)C)N
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N2O4S2/c1-11(19)15-8-13(10-23-15)9-16(20)18-7-6-12-2-4-14(5-3-12)24(17,21)22/h2-5,8,10H,6-7,9H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: LZGZWDRXPIRDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{2-[4-(aminosulfonyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.223788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1174142
• LogD (pH = 7.4): 1.1168447
• Log P: 1.1174215
• 摩尔折射率: 92.9027 cm^3
• 极化性: 36.24098 Å^3
• 极化表面积: 106.33 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.05
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 7