5,8-dimethyl-2-({[2-(oxan-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 358582
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12c(c(cc(n1)CNCCC1OCCCC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCC1CCCCO1)cc2O)C
• InChI: InChI=1S/C19H26N2O2/c1-13-6-7-14(2)19-18(13)17(22)11-15(21-19)12-20-9-8-16-5-3-4-10-23-16/h6-7,11,16,20H,3-5,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: AEPWDSZOGAUYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[2-(oxan-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[2-(oxan-2-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.452915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7238313
• LogD (pH = 7.4): 2.4264517
• Log P: 3.4171162
• 摩尔折射率: 92.4895 cm^3
• 极化性: 37.322792 Å^3

Provided by Chembridge

• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.55