3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 418206
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccncc1C
• InChI: InChI=1S/C20H22N2O2/c1-15-13-21-11-9-18(15)14-22(4)19(23)17-7-5-6-16(12-17)8-10-20(2,3)24/h5-7,9,11-13,24H,14H2,1-4H3
• InChIKey: FOUOXEWBQDAOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.419512
• LogD (pH = 7.4): 2.6897497
• Log P: 2.6951063
• 摩尔折射率: 93.9315 cm^3
• 极化性: 36.018265 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5