2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 848302
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c12c(c(c(c(n1)N)C#N)c1cc(c(cc1)O)OCC)Cc1c2cccc1O
• Canonical SMILES: CCOc1cc(ccc1O)c1c(C#N)c(N)nc2c1Cc1c2cccc1O
• InChI: InChI=1S/C21H17N3O3/c1-2-27-18-8-11(6-7-17(18)26)19-14-9-13-12(4-3-5-16(13)25)20(14)24-21(23)15(19)10-22/h3-8,25-26H,2,9H2,1H3,(H2,23,24)
• InChIKey: RLXRRAZOOSJQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.515754
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.7664316
• LogD (pH = 7.4): 3.7356005
• Log P: 3.7680564
• 摩尔折射率: 103.3898 cm^3
• 极化性: 40.924183 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.35
• LOG S: -5.48
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3