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

• ChemBase编号: 463878
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(C(=O)Nc2cc(C(=O)N(c3ccccc3)CC)ccc2)c[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)c1ccc(=O)[nH]c1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3/c1-2-24(18-9-4-3-5-10-18)21(27)15-7-6-8-17(13-15)23-20(26)16-11-12-19(25)22-14-16/h3-14H,2H2,1H3,(H,22,25)(H,23,26)
• InChIKey: NEQJBYBJLVUWDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.13
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.1989756
• LogD (pH = 7.4): 2.1988966
• Log P: 2.1989765
• 摩尔折射率: 105.7198 cm^3
• 极化性: 38.86015 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.083405
• 质子受体: 3