(2S)-2-acetamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide

• ChemBase编号: 625092
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)[C@@H](NC(=O)C)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)[C@@H](NC(=O)C)C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)11-22-16-9-7-6-8-15(16)10-19(5)17(21)13(3)18-14(4)20/h6-9,12-13H,10-11H2,1-5H3,(H,18,20)/t13-/m0/s1
• InChIKey: XBVCCSWCQXOCMA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• IUPAC传统名: (2S)-2-acetamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• 别名: (2S)-2-(acetylamino)-N-(2-isobutoxybenzyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.67916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6916498
• LogD (pH = 7.4): 1.6916478
• Log P: 1.6916498
• 摩尔折射率: 86.3767 cm^3
• 极化性: 33.676075 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: 2.17
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7