5-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 551462
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N4O4/c1-20-17(23)10-13(11-19-20)21-6-8-22(9-7-21)18(24)16-12-25-14-4-2-3-5-15(14)26-16/h2-5,10-11,16H,6-9,12H2,1H3
• InChIKey: ZQHRJEDOMKZGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 12.670183
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07600334
• LogD (pH = 7.4): 0.076001644
• Log P: 0.07600398
• 摩尔折射率: 95.0747 cm^3
• 极化性: 35.6991 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2