5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 615595
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1ccncc1C
• InChI: InChI=1S/C18H20N2O3/c1-13-11-19-10-8-14(13)12-20(4)17(21)16-6-5-15(23-16)7-9-18(2,3)22/h5-6,8,10-11,22H,12H2,1-4H3
• InChIKey: ZSOGFKNSVIRAAL-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-[(3-methylpyridin-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3997604
• LogD (pH = 7.4): 1.6699973
• Log P: 1.675354
• 摩尔折射率: 86.1999 cm^3
• 极化性: 32.908573 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.84
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5