2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 480574
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(CNC(=O)Cn2ncc(cc2=O)N(C)C)ccc1OC
• InChI: InChI=1S/C18H24N4O4/c1-5-26-16-8-13(6-7-15(16)25-4)10-19-17(23)12-22-18(24)9-14(11-20-22)21(2)3/h6-9,11H,5,10,12H2,1-4H3,(H,19,23)
• InChIKey: BQHSXIOQIKBOJB-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-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[(3-ethoxy-4-methoxyphenyl)methyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(3-ethoxy-4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.915552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26298165
• LogD (pH = 7.4): 0.2629817
• Log P: 0.2629817
• 摩尔折射率: 99.6429 cm^3
• 极化性: 37.12815 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.04
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8