5-chloro-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 597453
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: c1(C(=O)Nc2c(C(=O)Nc3c(CC)cccc3)cccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C21H18ClN3O3/c1-2-13-7-3-5-9-17(13)24-20(27)15-8-4-6-10-18(15)25-19(26)14-11-16(22)21(28)23-12-14/h3-12H,2H2,1H3,(H,23,28)(H,24,27)(H,25,26)
• InChIKey: NXSAHRAWAOVUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(2-{[(2-ethylphenyl)amino]carbonyl}phenyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.739437
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5968559
• LogD (pH = 7.4): 3.5951214
• Log P: 3.5968783
• 摩尔折射率: 112.2888 cm^3
• 极化性: 40.642986 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 2.35
• LOG S: -4.09
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5