N-{1-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethyl}acetamide

• ChemBase编号: 656439
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(nc(cc2)C)c(ccc1c1ccc(C(NC(=O)C)C)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C21H22N2O2/c1-13-5-10-19-18(11-12-20(25-4)21(19)22-13)17-8-6-16(7-9-17)14(2)23-15(3)24/h5-12,14H,1-4H3,(H,23,24)
• InChIKey: DUFALGCJFZXCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethyl}acetamide
• IUPAC传统名: N-{1-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethyl}acetamide
• 别名: N-{1-[4-(8-methoxy-2-methylquinolin-5-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.521348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1101522
• LogD (pH = 7.4): 3.1129787
• Log P: 3.1130147
• 摩尔折射率: 98.5062 cm^3
• 极化性: 40.84225 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.05
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4