(2S)-2-acetamido-N-[2-(2-ethylphenoxy)ethyl]-N-methylpropanamide

• ChemBase编号: 515765
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)([C@@H](NC(=O)C)C)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)[C@@H](NC(=O)C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-5-14-8-6-7-9-15(14)21-11-10-18(4)16(20)12(2)17-13(3)19/h6-9,12H,5,10-11H2,1-4H3,(H,17,19)/t12-/m0/s1
• InChIKey: HIDPGWHOAUYXRT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-[2-(2-ethylphenoxy)ethyl]-N-methylpropanamide
• IUPAC传统名: (2S)-2-acetamido-N-[2-(2-ethylphenoxy)ethyl]-N-methylpropanamide
• 别名: (2S)-2-(acetylamino)-N-[2-(2-ethylphenoxy)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.7936535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4825845
• LogD (pH = 7.4): 1.4825829
• Log P: 1.4825845
• 摩尔折射率: 81.7511 cm^3
• 极化性: 31.76513 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.48
• LOG S: -3.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7