N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 856254
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C(=O)(C(COC)(C)C)NCC(c1c(C)cccc1)O
• Canonical SMILES: COCC(C(=O)NCC(c1ccccc1C)O)(C)C
• InChI: InChI=1S/C15H23NO3/c1-11-7-5-6-8-12(11)13(17)9-16-14(18)15(2,3)10-19-4/h5-8,13,17H,9-10H2,1-4H3,(H,16,18)
• InChIKey: YIHWZCJYKHMCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.104363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.962839
• LogD (pH = 7.4): 1.962839
• Log P: 1.9628391
• 摩尔折射率: 75.2072 cm^3
• 极化性: 29.339563 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6