2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 726169
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(NC(=O)CNCc2c(OCC(=C)C)cccc2)nccs1
• Canonical SMILES: CC(=C)COc1ccccc1CNCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H19N3O2S/c1-12(2)11-21-14-6-4-3-5-13(14)9-17-10-15(20)19-16-18-7-8-22-16/h3-8,17H,1,9-11H2,2H3,(H,18,19,20)
• InChIKey: LFVOEDVPMVRUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.618223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6421589
• LogD (pH = 7.4): 2.2606158
• Log P: 2.6038625
• 摩尔折射率: 88.2575 cm^3
• 极化性: 33.75794 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.91
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8