N-ethyl-8-fluoro-N-(4-hydroxybutyl)quinoline-2-carboxamide

• ChemBase编号: 635289
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: n1c(C(=O)N(CC)CCCCO)ccc2c1c(F)ccc2
• Canonical SMILES: OCCCCN(C(=O)c1ccc2c(n1)c(F)ccc2)CC
• InChI: InChI=1S/C16H19FN2O2/c1-2-19(10-3-4-11-20)16(21)14-9-8-12-6-5-7-13(17)15(12)18-14/h5-9,20H,2-4,10-11H2,1H3
• InChIKey: DOJPLLHUIYUJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-fluoro-N-(4-hydroxybutyl)quinoline-2-carboxamide
• IUPAC传统名: N-ethyl-8-fluoro-N-(4-hydroxybutyl)quinoline-2-carboxamide
• 别名: N-ethyl-8-fluoro-N-(4-hydroxybutyl)quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2014735
• LogD (pH = 7.4): 2.2014735
• Log P: 2.2014735
• 摩尔折射率: 79.2464 cm^3
• 极化性: 31.106613 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.38
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6