N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 369946
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-19-10-9-17(15-5-2-1-3-6-15)25-26(19)14-13-24-21(28)16-7-4-8-18-20(16)23-12-11-22-18/h1-12H,13-14H2,(H,24,28)
• InChIKey: OYLUWXMABZXPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.553404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7854246
• LogD (pH = 7.4): 1.7854284
• Log P: 1.7854284
• 摩尔折射率: 105.0566 cm^3
• 极化性: 40.48949 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.55
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5