2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 364754
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c12c(nc(cc1O)CN(CC1OCCOC1)C)c(cc(c2)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)CC1COCCO1
• InChI: InChI=1S/C18H24N2O3/c1-12-6-13(2)18-16(7-12)17(21)8-14(19-18)9-20(3)10-15-11-22-4-5-23-15/h6-8,15H,4-5,9-11H2,1-3H3,(H,19,21)
• InChIKey: PJJXEZMTCRVRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.538361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3300735
• LogD (pH = 7.4): 2.567395
• Log P: 2.6713376
• 摩尔折射率: 89.8513 cm^3
• 极化性: 36.147438 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.97
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4