N-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 645650
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(COC1CCCCC1)CNC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H23FN2O4/c20-16-8-4-7-14-17(16)21-10-15(18(14)24)19(25)22-9-12(23)11-26-13-5-2-1-3-6-13/h4,7-8,10,12-13,23H,1-3,5-6,9,11H2,(H,21,24)(H,22,25)
• InChIKey: OXZZBCNZMNSZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.143386
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2092838
• LogD (pH = 7.4): 1.8079454
• Log P: 2.2185686
• 摩尔折射率: 96.0485 cm^3
• 极化性: 36.01496 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 3.18
• LOG S: -4.56
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6