6-ethyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 405635
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C20H22N4O2/c1-2-17-12-16(13-19(25)22-17)20(26)23-18(15-6-4-3-5-7-15)8-10-24-11-9-21-14-24/h3-7,9,11-14,18H,2,8,10H2,1H3,(H,22,25)(H,23,26)
• InChIKey: ZOKLJYXBEVFGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(imidazol-1-yl)-1-phenylpropyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81155163
• LogD (pH = 7.4): 1.2756163
• Log P: 1.3443712
• 摩尔折射率: 102.1952 cm^3
• 极化性: 38.19556 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 7