6-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 345876
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C20H21N3O3/c1-4-15-10-14(11-18(24)22-15)20(25)23(2)12-13-7-8-17(26-3)19-16(13)6-5-9-21-19/h5-11H,4,12H2,1-3H3,(H,22,24)
• InChIKey: FREGTCWXDMMDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5409396
• LogD (pH = 7.4): 1.5412599
• Log P: 1.541377
• 摩尔折射率: 101.0003 cm^3
• 极化性: 39.08202 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.86
• LOG S: -2.5
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5