2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-carbonitrile

• ChemBase编号: 834207
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(c2cc(c(c(c2)OC)O)OC)c2c(nc1N)CCCCCC2)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(OC)c(c(c1)OC)O)CCCCCC2
• InChI: InChI=1S/C20H23N3O3/c1-25-16-9-12(10-17(26-2)19(16)24)18-13-7-5-3-4-6-8-15(13)23-20(22)14(18)11-21/h9-10,24H,3-8H2,1-2H3,(H2,22,23)
• InChIKey: XUIZJTFGLYVAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.25795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5886452
• LogD (pH = 7.4): 3.5644429
• Log P: 3.6208262
• 摩尔折射率: 100.9405 cm^3
• 极化性: 39.156197 Å^3
• 极化表面积: 101.39 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: 2
• Log P: 3.86
• LOG S: -5.34
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 3