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

• ChemBase编号: 625974
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c23-14(11-21-16(25)10-19-17(21)26)18-8-9-22-15(24)7-6-13(20-22)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,18,23)(H,19,26)
• InChIKey: MVNWPNAUIXXSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.751038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91979426
• LogD (pH = 7.4): -0.9198131
• Log P: -0.91979396
• 摩尔折射率: 92.3774 cm^3
• 极化性: 34.538692 Å^3
• 极化表面积: 111.18 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: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.75
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6