6-methyl-4-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 364822
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(c2cc(c(c(c2)OC)OC)OC)c(=O)[nH]nc(c1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(C)n[nH]c1=O
• InChI: InChI=1S/C14H16N2O4/c1-8-5-10(14(17)16-15-8)9-6-11(18-2)13(20-4)12(7-9)19-3/h5-7H,1-4H3,(H,16,17)
• InChIKey: PEXDCZOBLQQEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-4-(3,4,5-trimethoxyphenyl)-2H-pyridazin-3-one
• 别名: 6-methyl-4-(3,4,5-trimethoxyphenyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.600407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8981732
• LogD (pH = 7.4): 0.8979339
• Log P: 0.8981764
• 摩尔折射率: 74.2791 cm^3
• 极化性: 28.154955 Å^3
• 极化表面积: 69.15 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.09
• 极化表面积: 73.44 Å^2
• 可自由旋转的化学键: 4