2-chloro-N-{1,7-dimethyl-4-oxo-3H,4H-furo[3,4-d]pyridazin-5-yl}acetamide

• ChemBase编号: 247509
• 分子式: C10H10ClN3O3
• 平均质量: 255.6577
• 单一同位素质量: 255.04106888
• SMILES: c12c(oc(c1c(n[nH]c2=O)C)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1oc(c2c1c(=O)[nH]nc2C)C
• InChI: InChI=1S/C10H10ClN3O3/c1-4-7-5(2)17-10(12-6(15)3-11)8(7)9(16)14-13-4/h3H2,1-2H3,(H,12,15)(H,14,16)
• InChIKey: NLHCJPFFSRFOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1,7-dimethyl-4-oxo-3H,4H-furo[3,4-d]pyridazin-5-yl}acetamide
• IUPAC传统名: 2-chloro-N-{1,7-dimethyl-4-oxo-3H-furo[3,4-d]pyridazin-5-yl}acetamide
• 别名: 2-chloro-N-(1,7-dimethyl-4-oxo-3,4-dihydrofuro[3,4-d]pyridazin-5-yl)acetamide

登记号

• MDL号: MFCD06655435
• PubChem SID: 164303419
• PubChem CID: 2560596

理论计算性质

• Acid pKa: 9.158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6890956
• LogD (pH = 7.4): 0.682057
• Log P: 0.68918616
• 摩尔折射率: 62.5289 cm^3
• 极化性: 22.404528 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.856

产品相关信息

• 纯度: 95%