methyl 2-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}-2-(3-methylphenyl)acetate

• ChemBase编号: 792933
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-6-5-7-13(8-12)17(18(25)26-4)20-15(23)11-22-16(24)9-14(10-19-22)21(2)3/h5-10,17H,11H2,1-4H3,(H,20,23)
• InChIKey: AGKKSXLIKBDZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamido}-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-{2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamido}-2-(3-methylphenyl)acetate
• 别名: methyl ({[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetyl}amino)(3-methylphenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.94706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57077104
• LogD (pH = 7.4): 0.5707604
• Log P: 0.57077134
• 摩尔折射率: 97.6081 cm^3
• 极化性: 36.470795 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: 0.17
• LOG S: -3.27
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7