N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide

• ChemBase编号: 458702
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CC)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)C#CC(O)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-4-22(16-8-11-17-9-6-5-7-10-17)20(23)19-13-12-18(25-19)14-15-21(2,3)24/h5-13,24H,4,16H2,1-3H3/b11-8+
• InChIKey: SORWKJIQWCRUCO-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide
• 别名: N-ethyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3463287
• LogD (pH = 7.4): 3.3463285
• Log P: 3.3463287
• 摩尔折射率: 98.3828 cm^3
• 极化性: 37.38858 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.54
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7