3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 412383
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(#Cc1cc(C(=O)NCCc2ncccc2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-19(2,23)11-9-15-6-5-7-16(14-15)18(22)21-13-10-17-8-3-4-12-20-17/h3-8,12,14,23H,10,13H2,1-2H3,(H,21,22)
• InChIKey: UBNQHABHVILPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.673556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2324965
• LogD (pH = 7.4): 2.2759085
• Log P: 2.2764933
• 摩尔折射率: 88.1708 cm^3
• 极化性: 34.255478 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -0.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6