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

• ChemBase编号: 785159
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(c2cc(c(cc2)OCC)CO)c2c(nc1N)CCCC2)C#N
• Canonical SMILES: CCOc1ccc(cc1CO)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C19H21N3O2/c1-2-24-17-8-7-12(9-13(17)11-23)18-14-5-3-4-6-16(14)22-19(21)15(18)10-20/h7-9,23H,2-6,11H2,1H3,(H2,21,22)
• InChIKey: JKVKJDRKGFZVSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7396152
• LogD (pH = 7.4): 2.7818174
• Log P: 2.7823837
• 摩尔折射率: 94.8589 cm^3
• 极化性: 36.650402 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: 3.68
• LOG S: -4.97
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4