methyl 4-({2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}methyl)benzoate

• ChemBase编号: 615768
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H20N4O4/c1-20(2)14-8-16(23)21(19-10-14)11-15(22)18-9-12-4-6-13(7-5-12)17(24)25-3/h4-8,10H,9,11H2,1-3H3,(H,18,22)
• InChIKey: NBPDEDDQNREDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}methyl)benzoate
• IUPAC传统名: methyl 4-({2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamido}methyl)benzoate
• 别名: methyl 4-[({[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.810468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22499314
• LogD (pH = 7.4): 0.22499324
• Log P: 0.22499326
• 摩尔折射率: 93.9932 cm^3
• 极化性: 34.685436 Å^3
• 极化表面积: 91.31 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: -0.33
• LOG S: -2.74
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7