2-(5-acetylthiophen-3-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 588397
• 分子式: C17H16N2O2S3
• 平均质量: 376.51614
• 单一同位素质量: 376.03739076
• SMILES: n1c(scc1CN(C(=O)Cc1cc(sc1)C(=O)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H16N2O2S3/c1-11(20)15-6-12(9-23-15)7-16(21)19(2)8-13-10-24-17(18-13)14-4-3-5-22-14/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: QFWOJWLMNAMJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9885626
• LogD (pH = 7.4): 2.9885883
• Log P: 2.9885886
• 摩尔折射率: 107.5642 cm^3
• 极化性: 37.668022 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6