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

• ChemBase编号: 587808
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCn1nc(ccc1=O)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-14(2)12-16-13-18(27-23-16)20(26)21-10-11-24-19(25)9-8-17(22-24)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3,(H,21,26)
• InChIKey: CMBODEQNHWYZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3076348
• LogD (pH = 7.4): 2.3076017
• Log P: 2.3076363
• 摩尔折射率: 103.3517 cm^3
• 极化性: 38.06054 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.92
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7