2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 788023
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(CC(=O)N(Cc2ccc(cc2)CC)CCOC)[nH]c(=O)ccc1=O
• Canonical SMILES: COCCN(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H23N3O4/c1-3-14-4-6-15(7-5-14)12-20(10-11-25-2)18(24)13-21-17(23)9-8-16(22)19-21/h4-9H,3,10-13H2,1-2H3,(H,19,22)
• InChIKey: HZNPPVCDUBAELJ-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-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(4-ethylbenzyl)-N-(2-methoxyethyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.06
• 极化表面积: 84.4 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.525765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7635923
• LogD (pH = 7.4): 0.76330805
• Log P: 0.76359594
• 摩尔折射率: 94.5466 cm^3
• 极化性: 35.728447 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8