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

• ChemBase编号: 502515
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(c2c(nc1N)CCC(C2)C)c1cc(OCCO)ccc1)C#N
• Canonical SMILES: OCCOc1cccc(c1)c1c(C#N)c(N)nc2c1CC(C)CC2
• InChI: InChI=1S/C19H21N3O2/c1-12-5-6-17-15(9-12)18(16(11-20)19(21)22-17)13-3-2-4-14(10-13)24-8-7-23/h2-4,10,12,23H,5-9H2,1H3,(H2,21,22)
• InChIKey: TUOGGZPHQUTFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-methyl-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): 2.760993
• LogD (pH = 7.4): 2.7894669
• Log P: 2.7898426
• 摩尔折射率: 94.1353 cm^3
• 极化性: 36.659172 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: 3.8
• LOG S: -5.07
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4