4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 343186
• 分子式: C21H23NO2S
• 平均质量: 353.47782
• 单一同位素质量: 353.14494998
• SMILES: C(=O)(N(Cc1sc(cc1)C)CC=C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C21H23NO2S/c1-5-14-22(15-19-11-6-16(2)25-19)20(23)18-9-7-17(8-10-18)12-13-21(3,4)24/h5-11,24H,1,14-15H2,2-4H3
• InChIKey: YALQBUCLAHYPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.709594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.689349
• LogD (pH = 7.4): 4.689349
• Log P: 4.689349
• 摩尔折射率: 102.1561 cm^3
• 极化性: 39.00569 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7