3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide

• ChemBase编号: 641668
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H19N5O4/c24-15(8-6-14-17(26)21-18(27)20-14)19-10-11-23-16(25)9-7-13(22-23)12-4-2-1-3-5-12/h1-5,7,9,14H,6,8,10-11H2,(H,19,24)(H2,20,21,26,27)
• InChIKey: UOTZWZYBPNKETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.635548
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40587133
• LogD (pH = 7.4): -0.40832853
• Log P: -0.40583977
• 摩尔折射率: 96.6804 cm^3
• 极化性: 36.366882 Å^3
• 极化表面积: 119.97 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: 5
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.86
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 7