2-methyl-5-(4-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 330724
• 分子式: C20H20N4O5
• 平均质量: 396.3966
• 单一同位素质量: 396.14336976
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)COc2cc3oc(=O)ccc3cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C20H20N4O5/c1-22-18(25)10-15(12-21-22)23-6-8-24(9-7-23)19(26)13-28-16-4-2-14-3-5-20(27)29-17(14)11-16/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: VNOVMVIFXAIAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{2-[(2-oxochromen-7-yl)oxy]acetyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(2-oxo-2H-chromen-7-yl)oxy]acetyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.56275
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.0033569292
• LogD (pH = 7.4): 0.003357692
• Log P: 0.003357702
• 摩尔折射率: 106.3258 cm^3
• 极化性: 39.294373 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -3.11
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 4