2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 356004
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(c2nc(c3cc(C(=O)O)c(cc3)OCC)ccn2)c[nH]c2c1cccc2
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H17N3O3/c1-2-27-19-8-7-13(11-15(19)21(25)26)17-9-10-22-20(24-17)16-12-23-18-6-4-3-5-14(16)18/h3-12,23H,2H2,1H3,(H,25,26)
• InChIKey: FLSURUVKIHHARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(1H-indol-3-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5995612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.38096
• LogD (pH = 7.4): 0.9013929
• Log P: 4.1535916
• 摩尔折射率: 112.4521 cm^3
• 极化性: 41.704 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 3.89
• LOG S: -5.14
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5