2-methanesulfonyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 317999
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: S(=O)(=O)(CC(=O)N(CC#Cc1ccccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CS(=O)(=O)C)CC#Cc1ccccc1
• InChI: InChI=1S/C15H17NO3S/c1-3-11-16(15(17)13-20(2,18)19)12-7-10-14-8-5-4-6-9-14/h3-6,8-9H,1,11-13H2,2H3
• InChIKey: JDYRWNSPLUPUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-methanesulfonyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(methylsulfonyl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.496107
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2031183
• LogD (pH = 7.4): 1.1701199
• Log P: 1.2035557
• 摩尔折射率: 77.3914 cm^3
• 极化性: 30.939877 Å^3
• 极化表面积: 54.45 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: 0
• Log P: 0.99
• LOG S: -3.22
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 7