6-methyl-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 492938
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CNCC1COCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCC1CCCOC1
• InChI: InChI=1S/C17H22N2O2/c1-12-4-5-16-15(7-12)17(20)8-14(19-16)10-18-9-13-3-2-6-21-11-13/h4-5,7-8,13,18H,2-3,6,9-11H2,1H3,(H,19,20)
• InChIKey: ZNAISARYIFLGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[(oxan-3-ylmethyl)amino]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.40749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34070355
• LogD (pH = 7.4): 1.3298479
• Log P: 2.4439209
• 摩尔折射率: 82.9219 cm^3
• 极化性: 33.710236 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: 2.6
• LOG S: -2.5
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4