N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 719775
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H21N3O3/c1-10-9-11(2)13(4)16(12(10)3)17(23)18-7-8-20-15(22)6-5-14(21)19-20/h5-6,9H,7-8H2,1-4H3,(H,18,23)(H,19,21)
• InChIKey: PYFWXFXBWPJSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.822457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9394361
• LogD (pH = 7.4): 1.9392928
• Log P: 1.9394382
• 摩尔折射率: 89.777 cm^3
• 极化性: 32.74206 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.52
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4