2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 753548
• 分子式: C15H16N2O3S3
• 平均质量: 368.49414
• 单一同位素质量: 368.03230538
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O3S3/c1-17(14(18)7-11-4-6-23(19,20)10-11)8-12-9-22-15(16-12)13-3-2-5-21-13/h2-6,9,11H,7-8,10H2,1H3
• InChIKey: KOECEBAKQLGTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.791734
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8930066
• LogD (pH = 7.4): 0.89303243
• Log P: 0.8930328
• 摩尔折射率: 101.5724 cm^3
• 极化性: 36.268764 Å^3
• 极化表面积: 67.34 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: 0
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5