6-oxo-N-[3-(3-phenylpropanamido)phenyl]-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 608379
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1([nH]c(=O)ccc1)C(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1cccc(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C21H19N3O3/c25-19-11-5-10-18(24-19)21(27)23-17-9-4-8-16(14-17)22-20(26)13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: PRUSOURMQGPYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021125
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5953975
• LogD (pH = 7.4): 2.5944898
• Log P: 2.5954092
• 摩尔折射率: 107.8138 cm^3
• 极化性: 38.885307 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6