N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 438791
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H20N4O3/c1-26-18-12-21-16(11-17(18)24)19(25)22-15(14-5-3-2-4-6-14)7-9-23-10-8-20-13-23/h2-6,8,10-13,15H,7,9H2,1H3,(H,21,24)(H,22,25)
• InChIKey: QTRBCWSQNOUIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)-1-phenylpropyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.278497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40235466
• LogD (pH = 7.4): 0.86114705
• Log P: 0.93524146
• 摩尔折射率: 99.4479 cm^3
• 极化性: 37.058567 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7