4-[4-(1-ethoxyethyl)phenyl]-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 719311
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(c(=O)[nH]nc(c1)C)c1ccc(cc1)C(OCC)C
• Canonical SMILES: CCOC(c1ccc(cc1)c1cc(C)n[nH]c1=O)C
• InChI: InChI=1S/C15H18N2O2/c1-4-19-11(3)12-5-7-13(8-6-12)14-9-10(2)16-17-15(14)18/h5-9,11H,4H2,1-3H3,(H,17,18)
• InChIKey: FILFAQACFATLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethoxyethyl)phenyl]-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-[4-(1-ethoxyethyl)phenyl]-6-methyl-2H-pyridazin-3-one
• 别名: 4-[4-(1-ethoxyethyl)phenyl]-6-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.601545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0203466
• LogD (pH = 7.4): 2.020108
• Log P: 2.02035
• 摩尔折射率: 75.624 cm^3
• 极化性: 28.616076 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.83
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4