3-[2-(2,3,6-trimethylphenoxy)acetamido]butanoic acid

• ChemBase编号: 578628
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NC(CC(=O)O)C
• Canonical SMILES: O=C(NC(CC(=O)O)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C15H21NO4/c1-9-5-6-10(2)15(12(9)4)20-8-13(17)16-11(3)7-14(18)19/h5-6,11H,7-8H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: HVCXBLRGOUGVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3,6-trimethylphenoxy)acetamido]butanoic acid
• IUPAC传统名: 3-[2-(2,3,6-trimethylphenoxy)acetamido]butanoic acid
• 别名: 3-{[(2,3,6-trimethylphenoxy)acetyl]amino}butanoic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.7638034
• LogD (pH = 7.4): -0.83818275
• Log P: 2.3821266
• 摩尔折射率: 75.6511 cm^3
• 极化性: 29.095627 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8869011
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.67
• LOG S: -3.52
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4