3-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 773984
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1=C(CCC(=O)N1CCNC(=O)C1ON=C(C1)C)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-12-11-15(24-20-12)17(23)18-9-10-21-16(22)8-7-14(19-21)13-5-3-2-4-6-13/h2-6,15H,7-11H2,1H3,(H,18,23)
• InChIKey: CUIQXMUJAFSQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.782673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58815247
• LogD (pH = 7.4): 0.59313625
• Log P: 0.5932002
• 摩尔折射率: 87.749 cm^3
• 极化性: 33.714447 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.52
• LOG S: -2.46
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5