N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 524313
• 分子式: C12H13N3O4
• 平均质量: 263.24932
• 单一同位素质量: 263.09060591
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C12H13N3O4/c1-8-4-7-19-11(8)12(18)13-5-6-15-10(17)3-2-9(16)14-15/h2-4,7H,5-6H2,1H3,(H,13,18)(H,14,16)
• InChIKey: XHWWAMOYJPEACW-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]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-methylfuran-2-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.990948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5405917
• LogD (pH = 7.4): -0.5415647
• Log P: -0.54057926
• 摩尔折射率: 67.0443 cm^3
• 极化性: 24.446758 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.02
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 4