N-[(1S)-1-cyclohexyl-2-hydroxyethyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 794191
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N[C@@H](C1CCCCC1)CO
• Canonical SMILES: OC[C@H](C1CCCCC1)NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C18H21FN2O3/c19-14-8-4-7-12-16(14)20-9-13(17(12)23)18(24)21-15(10-22)11-5-2-1-3-6-11/h4,7-9,11,15,22H,1-3,5-6,10H2,(H,20,23)(H,21,24)/t15-/m1/s1
• InChIKey: RWCRPDOCCTVKFQ-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1286106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5709422
• LogD (pH = 7.4): 2.1615942
• Log P: 2.5805569
• 摩尔折射率: 89.7358 cm^3
• 极化性: 33.45316 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.41
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4