4-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 383119
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC(O)COCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H22N2O3/c1-11-6-12(2)17-15(7-11)16(8-13(3)19-17)18(22)20-4-5-23-10-14(21)9-20/h6-8,14,21H,4-5,9-10H2,1-3H3
• InChIKey: AGJILZRIDXBDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2,6,8-trimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2,6,8-trimethylquinolin-4-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7332774
• LogD (pH = 7.4): 1.7382071
• Log P: 1.7382704
• 摩尔折射率: 88.562 cm^3
• 极化性: 34.857536 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1