2-(2,2-dimethylpropanamido)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-methylthiophene-3-carboxamide

• ChemBase编号: 848728
• 分子式: C15H20N2O4S2
• 平均质量: 356.4603
• 单一同位素质量: 356.08644913
• SMILES: c1(c(C(=O)NC2CS(=O)(=O)C=C2)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1cc(sc1NC(=O)C(C)(C)C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H20N2O4S2/c1-9-7-11(13(22-9)17-14(19)15(2,3)4)12(18)16-10-5-6-23(20,21)8-10/h5-7,10H,8H2,1-4H3,(H,16,18)(H,17,19)
• InChIKey: VSGUCRYYNSOCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.364031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4233503
• LogD (pH = 7.4): 2.422908
• Log P: 2.423356
• 摩尔折射率: 90.3816 cm^3
• 极化性: 34.682564 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -4.03
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4