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

• ChemBase编号: 356709
• 分子式: C19H21NO2S
• 平均质量: 327.44054
• 单一同位素质量: 327.12929992
• SMILES: C(=O)(N(C(c1sccc1)C)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)C(c1cccs1)C
• InChI: InChI=1S/C19H21NO2S/c1-14(17-9-6-12-23-17)20(4)18(21)16-8-5-7-15(13-16)10-11-19(2,3)22/h5-9,12-14,22H,1-4H3
• InChIKey: YJNUYOJEQVDZTB-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-[1-(thiophen-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[1-(2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.712739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7288136
• LogD (pH = 7.4): 3.7288134
• Log P: 3.7288136
• 摩尔折射率: 92.3559 cm^3
• 极化性: 35.64473 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.04
• LOG S: -4.18
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5