N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-2-ynamide

• ChemBase编号: 756571
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C#CC
• Canonical SMILES: CC#CC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C19H18N2O2/c1-3-6-17(22)21-12-15-11-14-8-4-9-16(19(14)23-15)18-13(2)7-5-10-20-18/h4-5,7-10,15H,11-12H2,1-2H3,(H,21,22)
• InChIKey: YCENSLMOUQTQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-2-ynamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}but-2-ynamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-butynamide

理论计算性质

JChem

• Acid pKa: 14.372342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4892578
• LogD (pH = 7.4): 3.507426
• Log P: 3.507663
• 摩尔折射率: 89.1842 cm^3
• 极化性: 35.108505 Å^3
• 极化表面积: 51.22 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: 2.27
• LOG S: -5.67
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4