N-(2,3-dihydro-1H-inden-2-yl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 855911
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: C(=O)(c1oc(C#CC(O)(C)C)cc1)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21NO3/c1-20(2,23)11-10-17-8-9-18(24-17)19(22)21(3)16-12-14-6-4-5-7-15(14)13-16/h4-9,16,23H,12-13H2,1-3H3
• InChIKey: ZJMGFQWFGZEQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583874
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.767922
• LogD (pH = 7.4): 2.7679214
• Log P: 2.767922
• 摩尔折射率: 91.0504 cm^3
• 极化性: 34.98465 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.56
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4