N-[4-(furan-2-yl)butan-2-yl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 782982
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)Cn1ncc(cc1=O)N1CCCCC1)CCc1ccco1
• InChI: InChI=1S/C19H26N4O3/c1-15(7-8-17-6-5-11-26-17)21-18(24)14-23-19(25)12-16(13-20-23)22-9-3-2-4-10-22/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,21,24)
• InChIKey: DXXDPBYBPNSXGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[3-(2-furyl)-1-methylpropyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1260264
• LogD (pH = 7.4): 1.1260265
• Log P: 1.1260265
• 摩尔折射率: 100.4296 cm^3
• 极化性: 37.42776 Å^3
• 极化表面积: 78.15 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: 0.83
• LOG S: -2.52
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 7