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

• ChemBase编号: 694849
• 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)c1c(OCCO)cccc1)Cc1c2cccc1O
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc2c1Cc1c2cccc1O
• InChI: InChI=1S/C21H17N3O3/c22-11-16-19(13-4-1-2-7-18(13)27-9-8-25)15-10-14-12(5-3-6-17(14)26)20(15)24-21(16)23/h1-7,25-26H,8-10H2,(H2,23,24)
• InChIKey: QMNWZPNAMMJEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.848762
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0240722
• LogD (pH = 7.4): 3.0096073
• Log P: 3.0247118
• 摩尔折射率: 102.9526 cm^3
• 极化性: 40.943924 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: 2.73
• LOG S: -4.95
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 4