2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 374263
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)Cn1c(=O)cccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-17(14-22-12-5-4-8-18(22)25)20-11-13-23-19(26)10-9-16(21-23)15-6-2-1-3-7-15/h1-10,12H,11,13-14H2,(H,20,24)
• InChIKey: PEBKPGOWQPGMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.1766405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54728836
• LogD (pH = 7.4): 0.5472884
• Log P: 0.5472884
• 摩尔折射率: 99.3766 cm^3
• 极化性: 36.44291 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.45
• LOG S: -2.68
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 6