2-(dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 457476
• 分子式: C11H14N2O3S2
• 平均质量: 286.37046
• 单一同位素质量: 286.04458432
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1sc(nc1C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H14N2O3S2/c1-7-10(17-8(2)12-7)5-11(14)13-9-3-4-18(15,16)6-9/h3-4,9H,5-6H2,1-2H3,(H,13,14)
• InChIKey: ADGYMBWDQMQFJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.129685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8322374
• LogD (pH = 7.4): -0.8303814
• Log P: -0.83035696
• 摩尔折射率: 68.5703 cm^3
• 极化性: 27.200577 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.79
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3