2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 673943
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c12c(nc(cc1O)CN1CC(COCC1)CO)c(cc(c2)C)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O3/c1-12-5-13(2)18-16(6-12)17(22)7-15(19-18)9-20-3-4-23-11-14(8-20)10-21/h5-7,14,21H,3-4,8-11H2,1-2H3,(H,19,22)
• InChIKey: KYMLYVGRXMNWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.537682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8272254
• LogD (pH = 7.4): 1.9469596
• Log P: 2.02223
• 摩尔折射率: 89.9873 cm^3
• 极化性: 36.073696 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: 2.66
• LOG S: -2.77
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3