2-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide

• ChemBase编号: 224253
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(nc(ccc1=O)c1cc(OC)ccc1)CC(=O)NC(CCCC(C)C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(=O)n(n1)CC(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)7-5-8-16(3)22-20(25)14-24-21(26)12-11-19(23-24)17-9-6-10-18(13-17)27-4/h6,9-13,15-16H,5,7-8,14H2,1-4H3,(H,22,25)
• InChIKey: KEBQMSGJHGKLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide
• IUPAC传统名: 2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide

登记号

• PubChem SID: 164280163
• PubChem CID: 51052238

理论计算性质

• Acid pKa: 15.07375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2372346
• LogD (pH = 7.4): 3.2372346
• Log P: 3.2372346
• 摩尔折射率: 106.9098 cm^3
• 极化性: 40.789257 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds