6-fluoro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}quinolin-4-ol

• ChemBase编号: 429020
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c12c(nc(cc1O)CN1CC(COCC1)CO)ccc(c2)F
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H19FN2O3/c17-12-1-2-15-14(5-12)16(21)6-13(18-15)8-19-3-4-22-10-11(7-19)9-20/h1-2,5-6,11,20H,3-4,7-10H2,(H,18,21)
• InChIKey: SDWJONAKWSXQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.944469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.074119285
• LogD (pH = 7.4): 1.0792702
• Log P: 1.1380892
• 摩尔折射率: 80.1213 cm^3
• 极化性: 32.201653 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.97
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3