5-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 681962
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc(c(cc2)OC)COCC)CC1)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H28N4O3/c1-4-27-15-17-11-16(5-6-19(17)26-3)14-23-7-9-24(10-8-23)18-12-20(25)22(2)21-13-18/h5-6,11-13H,4,7-10,14-15H2,1-3H3
• InChIKey: CTQHFOXXBYZOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-{4-[3-(ethoxymethyl)-4-methoxybenzyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7518545
• LogD (pH = 7.4): 0.8893592
• Log P: 1.2488326
• 摩尔折射率: 107.9934 cm^3
• 极化性: 40.373035 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7