2-{[ethyl(oxan-2-ylmethyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 783192
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12c(nc(cc1O)CN(CC1OCCCC1)CC)ccc(c2)C
• Canonical SMILES: CCN(Cc1cc(O)c2c(n1)ccc(c2)C)CC1CCCCO1
• InChI: InChI=1S/C19H26N2O2/c1-3-21(13-16-6-4-5-9-23-16)12-15-11-19(22)17-10-14(2)7-8-18(17)20-15/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3,(H,20,22)
• InChIKey: FCBULXAXAGXUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.254282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7838974
• LogD (pH = 7.4): 3.3227153
• Log P: 3.5835907
• 摩尔折射率: 92.6262 cm^3
• 极化性: 37.40198 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.75
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5