methyl 4-oxo-1-(propan-2-yl)-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 362133
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c1(c2nc(no2)c2nnccc2)c(=O)c(cn(c1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)c1onc(n1)c1cccnn1)C(C)C
• InChI: InChI=1S/C16H15N5O4/c1-9(2)21-7-10(13(22)11(8-21)16(23)24-3)15-18-14(20-25-15)12-5-4-6-17-19-12/h4-9H,1-3H3
• InChIKey: NQWNWFJWACOQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-1-(propan-2-yl)-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-isopropyl-4-oxo-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylate
• 别名: methyl 1-isopropyl-4-oxo-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1,4-dihydro-3-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.007878
• LogD (pH = 7.4): 2.0078797
• Log P: 2.0078797
• 摩尔折射率: 100.2128 cm^3
• 极化性: 33.289276 Å^3
• 极化表面积: 111.31 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: 8
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.88
• 极化表面积: 113.0 Å^2
• 可自由旋转的化学键: 5