2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[(2,3-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 379264
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(c2nnc(OCC(=O)NCc3c(c(OC)ccc3)OC)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1c(CNC(=O)COc2ccc(nn2)N2CCN(CC2)C2CCCCC2)cccc1OC
• InChI: InChI=1S/C25H35N5O4/c1-32-21-10-6-7-19(25(21)33-2)17-26-23(31)18-34-24-12-11-22(27-28-24)30-15-13-29(14-16-30)20-8-4-3-5-9-20/h6-7,10-12,20H,3-5,8-9,13-18H2,1-2H3,(H,26,31)
• InChIKey: XRNODIMQIVFINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[(2,3-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}-N-[(2,3-dimethoxyphenyl)methyl]acetamide
• 别名: 2-{[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}-N-(2,3-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.38666
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.05070858
• LogD (pH = 7.4): 1.6911728
• Log P: 2.8653286
• 摩尔折射率: 132.69 cm^3
• 极化性: 50.22652 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.33
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 7