2-ethoxy-5-(2-phenylpyrimidin-4-yl)benzoic acid

• ChemBase编号: 855226
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(cc(c2nc(ncc2)c2ccccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N2O3/c1-2-24-17-9-8-14(12-15(17)19(22)23)16-10-11-20-18(21-16)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,22,23)
• InChIKey: MZWAVSFMDHQPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-phenylpyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-phenylpyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-phenylpyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6148393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2617645
• LogD (pH = 7.4): 0.7822668
• Log P: 3.982728
• 摩尔折射率: 101.3656 cm^3
• 极化性: 36.464462 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.92
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5