2-methoxy-N-[2-(8-methoxy-2-methylquinolin-5-yl)phenyl]acetamide

• ChemBase编号: 495434
• 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(NC(=O)COC)cccc1
• Canonical SMILES: COCC(=O)Nc1ccccc1c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C20H20N2O3/c1-13-8-9-16-14(10-11-18(25-3)20(16)21-13)15-6-4-5-7-17(15)22-19(23)12-24-2/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: SRUDIOOFZGNDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(8-methoxy-2-methylquinolin-5-yl)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-(8-methoxy-2-methylquinolin-5-yl)phenyl]acetamide
• 别名: 2-methoxy-N-[2-(8-methoxy-2-methylquinolin-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.445726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.812673
• LogD (pH = 7.4): 2.8153753
• Log P: 2.8154135
• 摩尔折射率: 97.4866 cm^3
• 极化性: 39.63539 Å^3
• 极化表面积: 60.45 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: 2.36
• LOG S: -3.67
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5