N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 660955
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)COc1c(C)ccc(c1C)C)(CO)C
• InChI: InChI=1S/C15H23NO4/c1-10-5-6-11(2)14(12(10)3)20-7-13(19)16-15(4,8-17)9-18/h5-6,17-18H,7-9H2,1-4H3,(H,16,19)
• InChIKey: FHUVZQLRYYQXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.836934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2106951
• LogD (pH = 7.4): 1.2106938
• Log P: 1.2106951
• 摩尔折射率: 77.3413 cm^3
• 极化性: 29.814949 Å^3
• 极化表面积: 78.79 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: 4
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.35
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6