2-(5-acetylthiophen-3-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 837404
• 分子式: C13H13NO3S
• 平均质量: 263.31222
• 单一同位素质量: 263.06161428
• SMILES: c1(scc(c1)CC(=O)NCc1occc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccco1
• InChI: InChI=1S/C13H13NO3S/c1-9(15)12-5-10(8-18-12)6-13(16)14-7-11-3-2-4-17-11/h2-5,8H,6-7H2,1H3,(H,14,16)
• InChIKey: CWSFXPPZYPKDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(furan-2-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.963681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2829762
• LogD (pH = 7.4): 1.2829752
• Log P: 1.2829763
• 摩尔折射率: 68.3807 cm^3
• 极化性: 25.973148 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: 1.11
• LOG S: -2.78
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5