2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide

• ChemBase编号: 642151
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(CC(=O)N(Cc2c(OCC(C)C)cccc2)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)Cn1[nH]c(=O)ccc1=O)C)C
• InChI: InChI=1S/C18H23N3O4/c1-13(2)12-25-15-7-5-4-6-14(15)10-20(3)18(24)11-21-17(23)9-8-16(22)19-21/h4-9,13H,10-12H2,1-3H3,(H,19,22)
• InChIKey: DWKHWLOZUBPIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(2-isobutoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.3175955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93920743
• LogD (pH = 7.4): 0.9387485
• Log P: 0.93921334
• 摩尔折射率: 94.0683 cm^3
• 极化性: 35.787884 Å^3
• 极化表面积: 78.95 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: 2.72
• LOG S: -4.04
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7