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

• ChemBase编号: 779588
• 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)CCNC(=O)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CCNC(=O)C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-13(2)12-22-16-8-6-5-7-15(16)11-19(4)17(21)9-10-18-14(3)20/h5-8,13H,9-12H2,1-4H3,(H,18,20)
• InChIKey: KFEWHBNJFWKKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-acetamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• 别名: 3-(acetylamino)-N-(2-isobutoxybenzyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.594251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3598983
• LogD (pH = 7.4): 1.3598983
• Log P: 1.3598983
• 摩尔折射率: 86.5822 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8