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

• ChemBase编号: 369146
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C(c1cccnc1)C
• InChI: InChI=1S/C20H22N2O2/c1-15(18-6-5-13-21-14-18)22(4)19(23)17-9-7-16(8-10-17)11-12-20(2,3)24/h5-10,13-15,24H,1-4H3
• InChIKey: YWBBLSRSURQGHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.529399
• LogD (pH = 7.4): 2.5973024
• Log P: 2.59826
• 摩尔折射率: 93.3091 cm^3
• 极化性: 36.095047 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: 1.87
• LOG S: -1.85
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5