N-[2-(3-chlorophenyl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide

• ChemBase编号: 552714
• 分子式: C22H22ClFN4O2
• 平均质量: 428.8870832
• 单一同位素质量: 428.14153186
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClFN4O2/c1-28(14-17-5-7-19(24)8-6-17)20-9-10-22(27-26-20)30-15-21(29)25-12-11-16-3-2-4-18(23)13-16/h2-10,13H,11-12,14-15H2,1H3,(H,25,29)
• InChIKey: JGUKOBCTMOEJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.089685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2935686
• LogD (pH = 7.4): 4.294154
• Log P: 4.294162
• 摩尔折射率: 117.0881 cm^3
• 极化性: 43.36412 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9