2-amino-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 582313
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(nc2c(c1c1ccc(cc1)OCCO)CCCC2)N)C#N
• Canonical SMILES: OCCOc1ccc(cc1)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C18H19N3O2/c19-11-15-17(12-5-7-13(8-6-12)23-10-9-22)14-3-1-2-4-16(14)21-18(15)20/h5-8,22H,1-4,9-10H2,(H2,20,21)
• InChIKey: JVSGNVNTTQEMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4582872
• LogD (pH = 7.4): 2.5022326
• Log P: 2.5028234
• 摩尔折射率: 89.5867 cm^3
• 极化性: 34.81222 Å^3
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.59
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4