6,8-dimethyl-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 854600
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CNCC1(COC1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCC1(C)COC1
• InChI: InChI=1S/C17H22N2O2/c1-11-4-12(2)16-14(5-11)15(20)6-13(19-16)7-18-8-17(3)9-21-10-17/h4-6,18H,7-10H2,1-3H3,(H,19,20)
• InChIKey: AVYKAPUKGFNVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[(3-methyloxetan-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.591642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.083881654
• LogD (pH = 7.4): 1.8016833
• Log P: 2.716464
• 摩尔折射率: 82.95 cm^3
• 极化性: 33.63101 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -2.65
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4