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

• ChemBase编号: 694556
• 分子式: C18H19NO2S
• 平均质量: 313.41396
• 单一同位素质量: 313.11364985
• SMILES: C(#Cc1cc(C(=O)NCc2c(ccs2)C)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1sccc1C
• InChI: InChI=1S/C18H19NO2S/c1-13-8-10-22-16(13)12-19-17(20)15-6-4-5-14(11-15)7-9-18(2,3)21/h4-6,8,10-11,21H,12H2,1-3H3,(H,19,20)
• InChIKey: AXAFXCHDVFDXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.658859
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6019838
• LogD (pH = 7.4): 3.6019838
• Log P: 3.601984
• 摩尔折射率: 88.0816 cm^3
• 极化性: 33.721203 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5