5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase编号: 324528
• 分子式: C19H14F2N2O3
• 平均质量: 356.3228664
• 单一同位素质量: 356.09724876
• SMILES: c1(cc(c2nc(c3cc(c(cc3)F)F)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H14F2N2O3/c1-2-26-17-6-4-11(9-13(17)19(24)25)16-7-8-22-18(23-16)12-3-5-14(20)15(21)10-12/h3-10H,2H2,1H3,(H,24,25)
• InChIKey: NKPWFSCMJIOQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC传统名: 5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• 别名: 5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6117887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5557017
• LogD (pH = 7.4): 1.0761921
• Log P: 4.28659
• 摩尔折射率: 101.7984 cm^3
• 极化性: 35.77448 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: 4.35
• LOG S: -5.51
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5