2-amino-6-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 327457
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(c2c(nc1N)CCC(C2)CC)c1cc(c(c(c1)OC)O)OC)C#N
• Canonical SMILES: CCC1CCc2c(C1)c(c1cc(OC)c(c(c1)OC)O)c(c(n2)N)C#N
• InChI: InChI=1S/C20H23N3O3/c1-4-11-5-6-15-13(7-11)18(14(10-21)20(22)23-15)12-8-16(25-2)19(24)17(9-12)26-3/h8-9,11,24H,4-7H2,1-3H3,(H2,22,23)
• InChIKey: SICYFXZKHVHICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-6-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-6-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

Provided by Chembridge

• LOG S: -5.24
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 3.75

JChem

• 摩尔折射率: 100.8881 cm^3
• 极化性: 39.156067 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.25697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4318066
• LogD (pH = 7.4): 3.406785
• Log P: 3.4632766