N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 376378
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1cc(C)cc2)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C22H24N2O3/c1-4-24(13-21(26)16-6-5-7-17(25)12-16)22(27)19-11-15(3)23-20-9-8-14(2)10-18(19)20/h5-12,21,25-26H,4,13H2,1-3H3
• InChIKey: KEWXNIIUFLKEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.361599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2159164
• LogD (pH = 7.4): 3.2163103
• Log P: 3.2210653
• 摩尔折射率: 105.7884 cm^3
• 极化性: 41.49323 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.38
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5