6-fluoro-4-hydroxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 394963
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CO)CC)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CCC(N(C(=O)c1cnc2c(c1O)cc(cc2)F)Cc1ccncc1)CO
• InChI: InChI=1S/C20H20FN3O3/c1-2-15(12-25)24(11-13-5-7-22-8-6-13)20(27)17-10-23-18-4-3-14(21)9-16(18)19(17)26/h3-10,15,25H,2,11-12H2,1H3,(H,23,26)
• InChIKey: ZJZZRKYJKZMAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-hydroxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: 6-fluoro-4-hydroxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
• 别名: 6-fluoro-4-hydroxy-N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.852652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5628698
• LogD (pH = 7.4): 2.6559422
• Log P: 2.6738255
• 摩尔折射率: 98.7392 cm^3
• 极化性: 38.563557 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.02
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6