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

• ChemBase编号: 782521
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1c(N2CC(CNC(=O)COc3cc(F)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1cccc(c1)F)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21FN4O3/c1-22-18(25)8-15(10-21-22)23-6-5-13(11-23)9-20-17(24)12-26-16-4-2-3-14(19)7-16/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3,(H,20,24)
• InChIKey: LQHGLQXKFFLRKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34954396
• LogD (pH = 7.4): 0.3495451
• Log P: 0.34954512
• 摩尔折射率: 95.6741 cm^3
• 极化性: 35.431896 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6