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

• ChemBase编号: 639159
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(c2cc(c(cc2)OC)O)c2c(nc1N)CCCC2)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)O)OC)CCCC2
• InChI: InChI=1S/C17H17N3O2/c1-22-15-7-6-10(8-14(15)21)16-11-4-2-3-5-13(11)20-17(19)12(16)9-18/h6-8,21H,2-5H2,1H3,(H2,19,20)
• InChIKey: FFLVUGPZBIAKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.318676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.851809
• LogD (pH = 7.4): 2.8836963
• Log P: 2.8893602
• 摩尔折射率: 85.2753 cm^3
• 极化性: 32.955566 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 2