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

• ChemBase编号: 712684
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCOCC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCOCC1
• InChI: InChI=1S/C17H19N3O4/c1-2-24-15-4-3-12(11-13(15)16(21)22)14-5-6-18-17(19-14)20-7-9-23-10-8-20/h3-6,11H,2,7-10H2,1H3,(H,21,22)
• InChIKey: WGYYUWRMZCKBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.309416
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.60757303
• LogD (pH = 7.4): -0.8340449
• Log P: 1.7679089
• 摩尔折射率: 89.4036 cm^3
• 极化性: 34.648876 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.59
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5