2-(5-acetylthiophen-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 414578
• 分子式: C14H15NO3S
• 平均质量: 277.3388
• 单一同位素质量: 277.07726435
• SMILES: c1(scc(c1)CC(=O)NCc1oc(cc1)C)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(o1)C
• InChI: InChI=1S/C14H15NO3S/c1-9-3-4-12(18-9)7-15-14(17)6-11-5-13(10(2)16)19-8-11/h3-5,8H,6-7H2,1-2H3,(H,15,17)
• InChIKey: XJGZWPJWPWTURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.103829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4825375
• LogD (pH = 7.4): 1.4825368
• Log P: 1.4825375
• 摩尔折射率: 73.5304 cm^3
• 极化性: 27.730692 Å^3
• 极化表面积: 59.31 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.54
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5