8-fluoro-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 451820
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H19FN2O3/c18-12-6-4-5-11-14(21)9-13(20-15(11)12)16(22)19-10-17(23)7-2-1-3-8-17/h4-6,9,23H,1-3,7-8,10H2,(H,19,22)(H,20,21)
• InChIKey: VIASTUPOFSJOKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3473663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1640904
• LogD (pH = 7.4): 1.8655334
• Log P: 2.169929
• 摩尔折射率: 86.4554 cm^3
• 极化性: 31.622847 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.7
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3