4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(pyridin-2-yl)propyl]benzamide

• ChemBase编号: 390348
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C(#Cc1ccc(C(=O)NCCCc2ncccc2)cc1)C(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N2O2/c1-20(2,24)13-12-16-8-10-17(11-9-16)19(23)22-15-5-7-18-6-3-4-14-21-18/h3-4,6,8-11,14,24H,5,7,15H2,1-2H3,(H,22,23)
• InChIKey: ZMOGTPGFQYFCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(pyridin-2-yl)propyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[3-(pyridin-2-yl)propyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-pyridin-2-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.687322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5177758
• LogD (pH = 7.4): 2.564522
• Log P: 2.5651546
• 摩尔折射率: 92.9258 cm^3
• 极化性: 36.098312 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7