3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 559413
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: C(#Cc1cc(C(=O)NCCc2ncsc2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1cscn1
• InChI: InChI=1S/C17H18N2O2S/c1-17(2,21)8-6-13-4-3-5-14(10-13)16(20)18-9-7-15-11-22-12-19-15/h3-5,10-12,21H,7,9H2,1-2H3,(H,18,20)
• InChIKey: YXNRXZPARWXGGW-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-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]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): 2.1526694
• LogD (pH = 7.4): 2.1529548
• Log P: 2.1529586
• 摩尔折射率: 85.5361 cm^3
• 极化性: 32.939827 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: 1.9
• LOG S: -3.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6