N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 627898
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H19N3O4/c1-12(2)11-24-14-6-4-3-5-13(14)17(23)18-9-10-20-16(22)8-7-15(21)19-20/h3-8H,1,9-11H2,2H3,(H,18,23)(H,19,21)
• InChIKey: OBDKRCBFYVUHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 10.262227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70268583
• LogD (pH = 7.4): 0.70216453
• Log P: 0.7026925
• 摩尔折射率: 89.5201 cm^3
• 极化性: 33.501064 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 7