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

• ChemBase编号: 776330
• 分子式: C18H16N2O2S2
• 平均质量: 356.46184
• 单一同位素质量: 356.06531976
• SMILES: n1c(csc1CNC(=O)Cc1cc(sc1)C(=O)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2S2/c1-12(21)16-7-13(10-23-16)8-17(22)19-9-18-20-15(11-24-18)14-5-3-2-4-6-14/h2-7,10-11H,8-9H2,1H3,(H,19,22)
• InChIKey: NQKPJWYUFARPNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.167316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.987746
• LogD (pH = 7.4): 2.9877636
• Log P: 2.9877646
• 摩尔折射率: 95.2894 cm^3
• 极化性: 37.776196 Å^3
• 极化表面积: 59.06 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: 1
• Log P: 2.45
• LOG S: -3.89
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 6