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

• ChemBase编号: 394543
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H18N4O3/c1-25-14-4-2-12(3-5-14)16-7-6-15(18(24)22-16)17(23)20-9-8-13-10-19-11-21-13/h2-7,10-11H,8-9H2,1H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: MLVOOQUGGQCFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.117015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7035484
• LogD (pH = 7.4): 0.032796107
• Log P: 0.085559435
• 摩尔折射率: 94.7294 cm^3
• 极化性: 35.27439 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.04
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6