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

• ChemBase编号: 433302
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H15N3O5/c19-13-3-4-15(21)18(17-13)6-5-16-14(20)8-10-1-2-11-12(7-10)23-9-22-11/h1-4,7H,5-6,8-9H2,(H,16,20)(H,17,19)
• InChIKey: HGFPIFHFAZSTPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51085615
• LogD (pH = 7.4): -0.51146024
• Log P: -0.51084846
• 摩尔折射率: 79.4305 cm^3
• 极化性: 30.299719 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.26
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 5