N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 342876
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21NO5/c1-20(2,23)11-9-14-7-8-18(25-14)19(22)21-12-10-15-13-24-16-5-3-4-6-17(16)26-15/h3-8,15,23H,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: FBPFAVRETLTLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.4709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.866036
• LogD (pH = 7.4): 1.8660357
• Log P: 1.866036
• 摩尔折射率: 93.3883 cm^3
• 极化性: 36.381145 Å^3
• 极化表面积: 80.93 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6