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

• ChemBase编号: 696145
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1n(c(=O)ccc1c1c(COc2ccc(cc2)CCOC)cccc1)C
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H22N2O3/c1-23-21(24)12-11-20(22-23)19-6-4-3-5-17(19)15-26-18-9-7-16(8-10-18)13-14-25-2/h3-12H,13-15H2,1-2H3
• InChIKey: RGSVMBAFEPIMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3147984
• LogD (pH = 7.4): 3.3147984
• Log P: 3.3147984
• 摩尔折射率: 102.998 cm^3
• 极化性: 38.731407 Å^3
• 极化表面积: 51.13 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: 0
• Log P: 2.24
• LOG S: -3.67
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7