N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 631663
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N(C(=O)COc1ccc(C(=O)CC)cc1)C(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C16H23NO4/c1-4-15(19)12-5-7-13(8-6-12)21-10-16(20)17-14(9-18)11(2)3/h5-8,11,14,18H,4,9-10H2,1-3H3,(H,17,20)
• InChIKey: ZFIIKPKDJLSRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-(1-hydroxy-3-methylbutan-2-yl)-2-(4-propanoylphenoxy)acetamide
• 别名: N-[1-(hydroxymethyl)-2-methylpropyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.30133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5824429
• LogD (pH = 7.4): 1.5824424
• Log P: 1.5824429
• 摩尔折射率: 80.0611 cm^3
• 极化性: 31.310568 Å^3
• 极化表面积: 75.63 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: 2.0
• LOG S: -3.05
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8