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

• ChemBase编号: 745505
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)Cc1noc2c1cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H14N4O4/c20-13-5-6-15(22)19(17-13)8-7-16-14(21)9-11-10-3-1-2-4-12(10)23-18-11/h1-6H,7-9H2,(H,16,21)(H,17,20)
• InChIKey: CSIDDLLMAQAQKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.205203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36481595
• LogD (pH = 7.4): -0.36541036
• Log P: -0.36480832
• 摩尔折射率: 81.0613 cm^3
• 极化性: 31.269789 Å^3
• 极化表面积: 104.54 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: -1.11
• LOG S: -1.85
• 极化表面积: 109.99 Å^2
• 可自由旋转的化学键: 5