N-[2-methoxy-4-(8-methylquinolin-5-yl)phenyl]acetamide

• ChemBase编号: 866119
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c2c(nccc2)c(cc1)C)c1cc(c(NC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H18N2O2/c1-12-6-8-15(16-5-4-10-20-19(12)16)14-7-9-17(21-13(2)22)18(11-14)23-3/h4-11H,1-3H3,(H,21,22)
• InChIKey: HSOQNVYDUXLXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-4-(8-methylquinolin-5-yl)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-4-(8-methylquinolin-5-yl)phenyl]acetamide
• 别名: N-[2-methoxy-4-(8-methylquinolin-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.575614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3386483
• LogD (pH = 7.4): 3.3711514
• Log P: 3.3715863
• 摩尔折射率: 91.4829 cm^3
• 极化性: 37.137974 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.93
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3