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

• ChemBase编号: 535058
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C17H20N2O3/c1-11-4-3-5-14-15(8-12(2)18-16(11)14)17(21)19-6-7-22-10-13(20)9-19/h3-5,8,13,20H,6-7,9-10H2,1-2H3
• InChIKey: GDDQFUAKJGGOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,8-dimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2,8-dimethylquinoline-4-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2,8-dimethylquinolin-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): 1.2210495
• LogD (pH = 7.4): 1.224801
• Log P: 1.2248491
• 摩尔折射率: 83.5208 cm^3
• 极化性: 33.094353 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: 0.26
• LOG S: -2.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1