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

• ChemBase编号: 462493
• 分子式: C21H20F2N4O2
• 平均质量: 398.4059064
• 单一同位素质量: 398.15543234
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NCc1cc(F)ccc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCc1cccc(c1)F
• InChI: InChI=1S/C21H20F2N4O2/c1-27(13-15-5-7-17(22)8-6-15)19-9-10-21(26-25-19)29-14-20(28)24-12-16-3-2-4-18(23)11-16/h2-11H,12-14H2,1H3,(H,24,28)
• InChIKey: FZCATXXEXRFVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.117027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5435648
• LogD (pH = 7.4): 3.5441496
• Log P: 3.544158
• 摩尔折射率: 107.7447 cm^3
• 极化性: 39.341415 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.47
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8