5-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 398516
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1c(=O)n(ncc1N1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H24N4O3/c1-22-19(25)11-17(12-21-22)24-8-6-23(7-9-24)13-15-10-16-4-3-5-18(26-2)20(16)27-14-15/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: JZFBQDWCKRQGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8918328
• LogD (pH = 7.4): 0.67547435
• Log P: 0.9496594
• 摩尔折射率: 106.2549 cm^3
• 极化性: 39.472584 Å^3
• 极化表面积: 57.61 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4