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

• ChemBase编号: 404026
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(noc1CN(C(=O)Cn1c(=O)cc(cn1)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H20N6O3/c1-22(2)14-9-16(25)24(19-10-14)12-17(26)23(3)11-15-20-18(21-27-15)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3
• InChIKey: JKKQGDMODXGOHJ-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-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.566318
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0562854
• LogD (pH = 7.4): 1.0562855
• Log P: 1.0562855
• 摩尔折射率: 112.2188 cm^3
• 极化性: 37.481655 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6