8-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 396615
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c(C(=O)N(Cc2n(ccn2)C)CCO)ccc2c1c(F)ccc2
• Canonical SMILES: OCCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1nccn1C
• InChI: InChI=1S/C17H17FN4O2/c1-21-8-7-19-15(21)11-22(9-10-23)17(24)14-6-5-12-3-2-4-13(18)16(12)20-14/h2-8,23H,9-11H2,1H3
• InChIKey: DDWDYNPJAPYNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6216394
• LogD (pH = 7.4): 1.1525304
• Log P: 1.1701888
• 摩尔折射率: 86.7789 cm^3
• 极化性: 33.76868 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5