2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide

• ChemBase编号: 381562
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O4/c21-12(9-19-13(22)8-17-15(19)24)16-5-6-20-14(23)11-4-2-1-3-10(11)7-18-20/h1-4,7H,5-6,8-9H2,(H,16,21)(H,17,24)
• InChIKey: ZUOVGZBGKHHOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.661941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2897879
• LogD (pH = 7.4): -1.2898111
• Log P: -1.2897877
• 摩尔折射率: 83.8515 cm^3
• 极化性: 30.934021 Å^3
• 极化表面积: 111.18 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: 2
• Log P: -1.71
• LOG S: -1.45
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 5