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

• ChemBase编号: 760445
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1c(C)cc([nH]c1=O)C)ccc2
• InChI: InChI=1S/C20H21N3O3/c1-12-11-14(3)23-20(25)17(12)19(24)21-9-10-26-16-6-4-5-15-8-7-13(2)22-18(15)16/h4-8,11H,9-10H2,1-3H3,(H,21,24)(H,23,25)
• InChIKey: OXSRBTBZXVNBEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3954437
• LogD (pH = 7.4): 1.3992083
• Log P: 1.3993468
• 摩尔折射率: 100.0046 cm^3
• 极化性: 39.006577 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: 1.5
• LOG S: -3.04
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5