2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 584389
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H22N4O3/c1-20(2)14-10-17(23)21(19-11-14)12-16(22)18-9-8-13-4-6-15(24-3)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3,(H,18,22)
• InChIKey: LJPHQUKOZOHAJF-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-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.185514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35250604
• LogD (pH = 7.4): 0.35250622
• Log P: 0.35250622
• 摩尔折射率: 93.1861 cm^3
• 极化性: 34.591263 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7