4,5,6-trimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 751331
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1c(=O)[nH]c(c(c1C)C)C)ccc2
• InChI: InChI=1S/C21H23N3O3/c1-12-8-9-16-6-5-7-17(19(16)23-12)27-11-10-22-20(25)18-14(3)13(2)15(4)24-21(18)26/h5-9H,10-11H2,1-4H3,(H,22,25)(H,24,26)
• InChIKey: YMJFNKPMOJGKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,5,6-trimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,5,6-trimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.286018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6388054
• LogD (pH = 7.4): 1.6426088
• Log P: 1.6427082
• 摩尔折射率: 104.2866 cm^3
• 极化性: 40.849716 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.09
• LOG S: -3.65
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5