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

• ChemBase编号: 490928
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c12c(nc(cc1O)CNCC1COCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCC1COCC1
• InChI: InChI=1S/C16H20N2O2/c1-11-2-3-15-14(6-11)16(19)7-13(18-15)9-17-8-12-4-5-20-10-12/h2-3,6-7,12,17H,4-5,8-10H2,1H3,(H,18,19)
• InChIKey: JUDMMXBRNRSVGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78320146
• LogD (pH = 7.4): 0.8881929
• Log P: 1.9993522
• 摩尔折射率: 78.3209 cm^3
• 极化性: 31.86454 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: 2.21
• LOG S: -2.07
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4