2-(2,4-dichlorophenoxy)-N-(furan-3-ylmethyl)acetamide

• ChemBase编号: 546729
• 分子式: C13H11Cl2NO3
• 平均质量: 300.13734
• 单一同位素质量: 299.01159858
• SMILES: c1(cocc1)CNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NCc1cocc1)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO3/c14-10-1-2-12(11(15)5-10)19-8-13(17)16-6-9-3-4-18-7-9/h1-5,7H,6,8H2,(H,16,17)
• InChIKey: VIFPVIFIIYSMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-(furan-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-(furan-3-ylmethyl)acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(3-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.966412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7830992
• LogD (pH = 7.4): 2.783089
• Log P: 2.7830994
• 摩尔折射率: 72.0603 cm^3
• 极化性: 28.053522 Å^3
• 极化表面积: 51.47 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: 3.28
• LOG S: -4.19
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5