N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-(2-hydroxyphenoxy)acetamide

• ChemBase编号: 716689
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N(C(=O)COc1c(O)cccc1)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)COc1ccccc1O)Cc1ccccc1)C
• InChI: InChI=1S/C19H23NO4/c1-15(13-21)11-20(12-16-7-3-2-4-8-16)19(23)14-24-18-10-6-5-9-17(18)22/h2-10,15,21-22H,11-14H2,1H3
• InChIKey: FBABVFWEOFRQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-(2-hydroxyphenoxy)acetamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-(2-hydroxyphenoxy)acetamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-(2-hydroxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.925737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2040403
• LogD (pH = 7.4): 2.2027726
• Log P: 2.2040565
• 摩尔折射率: 92.389 cm^3
• 极化性: 35.920815 Å^3
• 极化表面积: 70.0 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: 2.62
• LOG S: -3.83
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8