2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 574273
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(CC(=O)N(Cc2c(OCC=C)cccc2)CC)[nH]c(=O)ccc1=O
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cn1[nH]c(=O)ccc1=O)CC
• InChI: InChI=1S/C18H21N3O4/c1-3-11-25-15-8-6-5-7-14(15)12-20(4-2)18(24)13-21-17(23)10-9-16(22)19-21/h3,5-10H,1,4,11-13H2,2H3,(H,19,22)
• InChIKey: HABFDMSYAMRDKH-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-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 10.410786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7829632
• LogD (pH = 7.4): 0.7825928
• Log P: 0.7829679
• 摩尔折射率: 94.2354 cm^3
• 极化性: 35.54176 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.9
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 8