2-[2-(8-methoxy-2-methylquinolin-5-yl)phenoxy]propanamide

• ChemBase编号: 325682
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c2c(nc(cc2)C)c(cc1)OC)c1c(OC(C(=O)N)C)cccc1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccccc1OC(C(=O)N)C
• InChI: InChI=1S/C20H20N2O3/c1-12-8-9-16-14(10-11-18(24-3)19(16)22-12)15-6-4-5-7-17(15)25-13(2)20(21)23/h4-11,13H,1-3H3,(H2,21,23)
• InChIKey: AFIOLURGTRPXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(8-methoxy-2-methylquinolin-5-yl)phenoxy]propanamide
• IUPAC传统名: 2-[2-(8-methoxy-2-methylquinolin-5-yl)phenoxy]propanamide
• 别名: 2-[2-(8-methoxy-2-methylquinolin-5-yl)phenoxy]propanamide

理论计算性质

JChem

• Acid pKa: 15.552534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8312836
• LogD (pH = 7.4): 2.8339245
• Log P: 2.8339584
• 摩尔折射率: 95.0341 cm^3
• 极化性: 39.63226 Å^3
• 极化表面积: 74.44 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: 2.88
• LOG S: -4.12
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 5