2-ethoxy-5-[2-(3-fluorophenoxymethyl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 447823
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: c1(cc(c2nc(ncc2)COc2cc(F)ccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C20H17FN2O4/c1-2-26-18-7-6-13(10-16(18)20(24)25)17-8-9-22-19(23-17)12-27-15-5-3-4-14(21)11-15/h3-11H,2,12H2,1H3,(H,24,25)
• InChIKey: DQZRMHNOQRUSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(3-fluorophenoxymethyl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(3-fluorophenoxymethyl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-{2-[(3-fluorophenoxy)methyl]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5910227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0536299
• LogD (pH = 7.4): 0.57396376
• Log P: 3.9597032
• 摩尔折射率: 96.7574 cm^3
• 极化性: 37.9475 Å^3
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.85
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 7