2-ethoxy-5-[2-(4-fluorophenyl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 638124
• 分子式: C19H15FN2O3
• 平均质量: 338.3324032
• 单一同位素质量: 338.10667057
• SMILES: c1(cc(c2nc(ncc2)c2ccc(cc2)F)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H15FN2O3/c1-2-25-17-8-5-13(11-15(17)19(23)24)16-9-10-21-18(22-16)12-3-6-14(20)7-4-12/h3-11H,2H2,1H3,(H,23,24)
• InChIKey: IRIVVCWGQTUIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(4-fluorophenyl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(4-fluorophenyl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(4-fluorophenyl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6179132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4087307
• LogD (pH = 7.4): 0.9292504
• Log P: 4.1198072
• 摩尔折射率: 101.582 cm^3
• 极化性: 36.09201 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: 4.19
• LOG S: -5.25
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5