3-(2-methoxyphenyl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine

• ChemBase编号: 737675
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1nc(Oc2c(CN3CCN(CC3)C)cccc2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C23H26N4O2/c1-26-13-15-27(16-14-26)17-18-7-3-5-9-21(18)29-23-12-11-20(24-25-23)19-8-4-6-10-22(19)28-2/h3-12H,13-17H2,1-2H3
• InChIKey: RAWDVFWKJSLKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine
• IUPAC传统名: 3-(2-methoxyphenyl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine
• 别名: 3-(2-methoxyphenyl)-6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.012294
• LogD (pH = 7.4): 2.7819605
• Log P: 3.534469
• 摩尔折射率: 116.1389 cm^3
• 极化性: 45.759315 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.87
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6