8-chloro-N-[(2,4-dihydroxyphenyl)methyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 373383
• 分子式: C18H15ClN2O3
• 平均质量: 342.7763
• 单一同位素质量: 342.07712003
• SMILES: c1(c2c(nc(c1)C)c(Cl)ccc2)C(=O)NCc1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)CNC(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C18H15ClN2O3/c1-10-7-14(13-3-2-4-15(19)17(13)21-10)18(24)20-9-11-5-6-12(22)8-16(11)23/h2-8,22-23H,9H2,1H3,(H,20,24)
• InChIKey: ZIRKWFNCMQRDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[(2,4-dihydroxyphenyl)methyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-[(2,4-dihydroxyphenyl)methyl]-2-methylquinoline-4-carboxamide
• 别名: 8-chloro-N-(2,4-dihydroxybenzyl)-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.071812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0577385
• LogD (pH = 7.4): 3.0488753
• Log P: 3.057974
• 摩尔折射率: 91.9251 cm^3
• 极化性: 36.071793 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.08
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3