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

• ChemBase编号: 776677
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: c1(scc(c1)CC(=O)N(CCc1c(ncs1)C)C)C(=O)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H18N2O2S2/c1-10-13(21-9-16-10)4-5-17(3)15(19)7-12-6-14(11(2)18)20-8-12/h6,8-9H,4-5,7H2,1-3H3
• InChIKey: QNRAPYOOQIVHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]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): 1.6573414
• LogD (pH = 7.4): 1.657665
• Log P: 1.6576692
• 摩尔折射率: 85.3359 cm^3
• 极化性: 32.324585 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: 0.87
• LOG S: -2.29
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6