N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 669784
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-13-7-6-12-21-18(13)14(2)22-19(24)16-10-11-17(23-20(16)25)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,22,24)(H,23,25)/t14-/m0/s1
• InChIKey: PQUAIKLCKKIVFB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9412458
• LogD (pH = 7.4): 1.9878105
• Log P: 1.9892012
• 摩尔折射率: 97.9902 cm^3
• 极化性: 36.79319 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -1.74
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4