4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 630406
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(c(cnc1CNC(=O)c1ccc(C#CC(O)(C)C)cc1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H24N2O3/c1-14-12-22-18(15(2)19(14)26-5)13-23-20(24)17-8-6-16(7-9-17)10-11-21(3,4)25/h6-9,12,25H,13H2,1-5H3,(H,23,24)
• InChIKey: DGUKIELERVDZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.678878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9538147
• LogD (pH = 7.4): 2.8509414
• Log P: 2.9086523
• 摩尔折射率: 100.017 cm^3
• 极化性: 38.459972 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 2.22
• LOG S: -3.67
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6