2-(2-methoxyethoxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 624937
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1c(N2CC(CNC(=O)COCCOC)CC2)cnn(c1=O)C
• Canonical SMILES: COCCOCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O4/c1-18-15(21)7-13(9-17-18)19-4-3-12(10-19)8-16-14(20)11-23-6-5-22-2/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,16,20)
• InChIKey: WMBVJJRZLLTXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-methoxyethoxy)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-methoxyethoxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.196274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5311586
• LogD (pH = 7.4): -1.5311575
• Log P: -1.5311574
• 摩尔折射率: 86.9925 cm^3
• 极化性: 32.41385 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: -1.8
• LOG S: -1.34
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8