1-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 373593
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(=O)cc(C(=O)NCCOc2c3nc(ccc3ccc2)C)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C20H21N3O3/c1-3-23-11-9-16(13-18(23)24)20(25)21-10-12-26-17-6-4-5-15-8-7-14(2)22-19(15)17/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,25)
• InChIKey: CWJJMNNALDAGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.363745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3783053
• LogD (pH = 7.4): 1.3821583
• Log P: 1.3822076
• 摩尔折射率: 99.4737 cm^3
• 极化性: 39.006577 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6