4-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 732158
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c(=O)[nH]nc(c1)C)c1c(COc2ccc(cc2)CCOC)cccc1
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1c1cc(C)n[nH]c1=O
• InChI: InChI=1S/C21H22N2O3/c1-15-13-20(21(24)23-22-15)19-6-4-3-5-17(19)14-26-18-9-7-16(8-10-18)11-12-25-2/h3-10,13H,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: ADOSNSNVABARTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-6-methyl-2H-pyridazin-3-one
• 别名: 4-(2-{[4-(2-methoxyethyl)phenoxy]methyl}phenyl)-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.5998335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1024268
• LogD (pH = 7.4): 3.1021872
• Log P: 3.1024299
• 摩尔折射率: 102.2874 cm^3
• 极化性: 38.8099 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 7