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

• ChemBase编号: 595538
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)Nc1c(C(=O)Nc2c(CC)cccc2)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H21N3O3/c1-3-15-8-4-6-10-18(15)24-20(26)16-9-5-7-11-19(16)25-22(28)17-13-12-14(2)23-21(17)27/h4-13H,3H2,1-2H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: ROIAGWXKMLUEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.169128
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2903535
• LogD (pH = 7.4): 3.2902882
• Log P: 3.2903545
• 摩尔折射率: 113.3917 cm^3
• 极化性: 40.626587 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: 2.09
• LOG S: -3.72
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5