5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 620082
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N(CCc2ncccc2)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)CCc1ccccn1
• InChI: InChI=1S/C18H20N2O3/c1-18(2,22)11-9-15-7-8-16(23-15)17(21)20(3)13-10-14-6-4-5-12-19-14/h4-8,12,22H,10,13H2,1-3H3
• InChIKey: ZIMHAOGQKLVGAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4364444
• LogD (pH = 7.4): 1.4798325
• Log P: 1.4804173
• 摩尔折射率: 85.3359 cm^3
• 极化性: 32.98626 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.41
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6