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

• ChemBase编号: 553664
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(cc(c2nc(ncc2)COc2ccc(cc2)OC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C21H20N2O5/c1-3-27-19-9-4-14(12-17(19)21(24)25)18-10-11-22-20(23-18)13-28-16-7-5-15(26-2)6-8-16/h4-12H,3,13H2,1-2H3,(H,24,25)
• InChIKey: VHUVJPBWUXYWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5910227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7105758
• LogD (pH = 7.4): 0.23090927
• Log P: 3.6166482
• 摩尔折射率: 103.0042 cm^3
• 极化性: 40.79731 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.82
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 8