7-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 675688
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c12c(c(C(=O)NCCOCCO)cc(n1)C)ccc(c2)F
• Canonical SMILES: OCCOCCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C15H17FN2O3/c1-10-8-13(15(20)17-4-6-21-7-5-19)12-3-2-11(16)9-14(12)18-10/h2-3,8-9,19H,4-7H2,1H3,(H,17,20)
• InChIKey: GWRHVNYGZGJRCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.765137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7409537
• LogD (pH = 7.4): 0.74219555
• Log P: 0.7422114
• 摩尔折射率: 76.0981 cm^3
• 极化性: 29.896545 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.09
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6