2-[2,4-dimethyl-6-(pyridin-4-yl)phenoxy]acetic acid

• ChemBase编号: 322431
• 分子式: C15H15NO3
• 平均质量: 257.2845
• 单一同位素质量: 257.10519335
• SMILES: c1(c(cc(cc1C)C)c1ccncc1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1c1ccncc1)C
• InChI: InChI=1S/C15H15NO3/c1-10-7-11(2)15(19-9-14(17)18)13(8-10)12-3-5-16-6-4-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: MZEVERVCTQIHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-dimethyl-6-(pyridin-4-yl)phenoxy]acetic acid
• IUPAC传统名: 2,4-dimethyl-6-(pyridin-4-yl)phenoxyacetic acid
• 别名: [2,4-dimethyl-6-(4-pyridinyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8370042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2321434
• LogD (pH = 7.4): -0.38293886
• Log P: 1.9099923
• 摩尔折射率: 71.6675 cm^3
• 极化性: 28.775238 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.63
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4