3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 721475
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ncccc1C
• InChI: InChI=1S/C20H22N2O2/c1-15-7-6-12-21-18(15)14-22(4)19(23)17-9-5-8-16(13-17)10-11-20(2,3)24/h5-9,12-13,24H,14H2,1-4H3
• InChIKey: VYMPHTGTEMYULU-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-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.712741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7195332
• LogD (pH = 7.4): 2.7758071
• Log P: 2.7765782
• 摩尔折射率: 93.4093 cm^3
• 极化性: 36.019363 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