N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 793838
• 分子式: C13H12FN3O3
• 平均质量: 277.2510832
• 单一同位素质量: 277.08626948
• SMILES: n1c(C(=O)NCCOc2c(F)cccc2)ccc(=O)[nH]1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NCCOc1ccccc1F
• InChI: InChI=1S/C13H12FN3O3/c14-9-3-1-2-4-11(9)20-8-7-15-13(19)10-5-6-12(18)17-16-10/h1-6H,7-8H2,(H,15,19)(H,17,18)
• InChIKey: JWNLUWGKSIGEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.697106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86615705
• LogD (pH = 7.4): 0.86424565
• Log P: 0.86618155
• 摩尔折射率: 69.7198 cm^3
• 极化性: 25.855482 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.73
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5