2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(2-phenoxyethoxy)phenyl]acetamide

• ChemBase编号: 474697
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1c(OCCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c24-18-10-11-20(26)23(22-18)14-19(25)21-16-8-4-5-9-17(16)28-13-12-27-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,21,25)(H,22,24)
• InChIKey: INVYLGFSEKPEHX-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-[2-(2-phenoxyethoxy)phenyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(2-phenoxyethoxy)phenyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4083697
• LogD (pH = 7.4): 1.4076408
• Log P: 1.408379
• 摩尔折射率: 102.9254 cm^3
• 极化性: 38.695824 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.1180525
• 质子受体: 5