3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 510247
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H24N2O3/c1-19-16-6-3-2-5-14(16)11-15(17(19)22)12-20-9-4-7-18(23,13-21)8-10-20/h2-3,5-6,11,21,23H,4,7-10,12-13H2,1H3
• InChIKey: QXBIGJGLLDSXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.836433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6380804
• LogD (pH = 7.4): -0.9196086
• Log P: 0.35382324
• 摩尔折射率: 90.8045 cm^3
• 极化性: 34.76038 Å^3
• 极化表面积: 64.01 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: 0.86
• LOG S: -2.24
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3