N-[3-(2-fluorophenyl)propyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 491997
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCCCc1c(F)cccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCCCc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c20-17-6-2-1-4-15(17)5-3-7-21-18(25)14-24-19(26)12-16(13-22-24)23-8-10-27-11-9-23/h1-2,4,6,12-13H,3,5,7-11,14H2,(H,21,25)
• InChIKey: NOFIQIMZOLBHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluorophenyl)propyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[3-(2-fluorophenyl)propyl]-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[3-(2-fluorophenyl)propyl]-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.704659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8789476
• LogD (pH = 7.4): 0.8789476
• Log P: 0.8789476
• 摩尔折射率: 100.6148 cm^3
• 极化性: 37.274723 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: -0.05
• LOG S: -3.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7