2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 560510
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H21FN4O3/c1-22(12-14-2-4-15(19)5-3-14)16-6-7-17(21-20-16)26-13-18(24)23-8-10-25-11-9-23/h2-7H,8-13H2,1H3
• InChIKey: FMXHVLKOZKARQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-(morpholin-4-yl)ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-[2-(4-morpholinyl)-2-oxoethoxy]-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.482716
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6815654
• LogD (pH = 7.4): 1.6821511
• Log P: 1.6821585
• 摩尔折射率: 96.8869 cm^3
• 极化性: 35.597904 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.45
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6