2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 761115
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C14H20N6O3/c1-5-12-16-11(17-23-12)8-19(4)14(22)9-20-13(21)6-10(7-15-20)18(2)3/h6-7H,5,8-9H2,1-4H3
• InChIKey: NRRRDQVFIHYPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.571178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13808425
• LogD (pH = 7.4): -0.1380842
• Log P: -0.13808419
• 摩尔折射率: 86.059 cm^3
• 极化性: 30.898657 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.25
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6