3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 530044
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C(=O)(N(Cc1nccnc1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1cnccn1
• InChI: InChI=1S/C18H19N3O2/c1-18(2,23)8-7-14-5-4-6-15(11-14)17(22)21(3)13-16-12-19-9-10-20-16/h4-6,9-12,23H,13H2,1-3H3
• InChIKey: TTYDTMPLFZGUKB-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-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0454814
• LogD (pH = 7.4): 1.0454841
• Log P: 1.0454843
• 摩尔折射率: 86.2112 cm^3
• 极化性: 33.360493 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5