N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 319447
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)Cn1ncc(cc1=O)N1CCCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-3-17-8-4-5-9-19(17)28-13-12-23(2)21(27)16-25-20(26)14-18(15-22-25)24-10-6-7-11-24/h4-5,8-9,14-15H,3,6-7,10-13,16H2,1-2H3
• InChIKey: XMLGYGMGZZEWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.626198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7285563
• LogD (pH = 7.4): 1.7285564
• Log P: 1.7285564
• 摩尔折射率: 109.9874 cm^3
• 极化性: 41.144676 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8