N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 793104
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13(2)17-12-16(22-26-17)19(25)20-10-11-23-18(24)9-8-15(21-23)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,25)
• InChIKey: FDUYGCUUYURLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.385585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.297048
• LogD (pH = 7.4): 2.2970443
• Log P: 2.297048
• 摩尔折射率: 98.8795 cm^3
• 极化性: 36.22731 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 6