2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 745944
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c12c(c(=O)cc([nH]1)CN1CC(COCC1)CO)c(ccc2C)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(=O)c2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3/c1-12-3-4-13(2)18-17(12)16(22)7-15(19-18)9-20-5-6-23-11-14(8-20)10-21/h3-4,7,14,21H,5-6,8-11H2,1-2H3,(H,19,22)
• InChIKey: KYWJZQYQTNSHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethyl-1H-quinolin-4-one
• 别名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-5,8-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.659838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2984055
• LogD (pH = 7.4): 1.7786312
• Log P: 1.9858654
• 摩尔折射率: 94.1149 cm^3
• 极化性: 34.60081 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -3.79
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3