N'-(2,4-dimethylphenyl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]ethanediamide

• ChemBase编号: 740799
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H18N4O4/c1-10-3-4-12(11(2)9-10)18-16(24)15(23)17-7-8-20-14(22)6-5-13(21)19-20/h3-6,9H,7-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)
• InChIKey: LYJJCHWMBBSZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]ethanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]ethanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 10.238369
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.45231003
• LogD (pH = 7.4): 0.45175743
• Log P: 0.4523171
• 摩尔折射率: 89.0963 cm^3
• 极化性: 32.526196 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.19
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 5