N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 470149
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-20(17(23)14-8-9-16(22)21(2)18-14)11-13-10-15(19-24-13)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: QTRIHMLFYLLYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.568877
• LogD (pH = 7.4): 1.5688775
• Log P: 1.5688775
• 摩尔折射率: 89.4409 cm^3
• 极化性: 34.17041 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.56
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4