N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 774762
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N(Cc1oc(cc1)C)CC)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H23NO3/c1-5-21(14-18-11-6-15(2)24-18)19(22)17-9-7-16(8-10-17)12-13-20(3,4)23/h6-11,23H,5,14H2,1-4H3
• InChIKey: XFUZAEKHSBLOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.709607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.015973
• LogD (pH = 7.4): 3.015973
• Log P: 3.015973
• 摩尔折射率: 93.3364 cm^3
• 极化性: 35.622807 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 2.52
• LOG S: -3.72
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6