5,8-dimethyl-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 363147
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(c(cc(n1)CNCCCOc1cnccc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCCOc1cccnc1)cc2O)C
• InChI: InChI=1S/C20H23N3O2/c1-14-6-7-15(2)20-19(14)18(24)11-16(23-20)12-21-9-4-10-25-17-5-3-8-22-13-17/h3,5-8,11,13,21H,4,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: RANXBHQRTAQQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({[3-(pyridin-3-yloxy)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.41466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39126876
• LogD (pH = 7.4): 2.186004
• Log P: 2.9803355
• 摩尔折射率: 98.0291 cm^3
• 极化性: 39.364685 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -3.88
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 7