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

• ChemBase编号: 323647
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(nc(cc1O)CN1CC(O)COCC1)c(cc(c2)C)C
• Canonical SMILES: OC1COCCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H22N2O3/c1-11-5-12(2)17-15(6-11)16(21)7-13(18-17)8-19-3-4-22-10-14(20)9-19/h5-7,14,20H,3-4,8-10H2,1-2H3,(H,18,21)
• InChIKey: VXJFSTAHCVNQOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.53677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.13419
• LogD (pH = 7.4): 1.9914422
• Log P: 2.028211
• 摩尔折射率: 85.1001 cm^3
• 极化性: 34.22996 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.71
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 2