2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

• ChemBase编号: 383896
• 分子式: C19H21FN6O4
• 平均质量: 416.4062432
• 单一同位素质量: 416.1608314
• SMILES: c1(nonc1C)OCCNC(=O)COc1nnc(N(Cc2ccc(F)cc2)C)cc1
• Canonical SMILES: O=C(COc1ccc(nn1)N(Cc1ccc(cc1)F)C)NCCOc1nonc1C
• InChI: InChI=1S/C19H21FN6O4/c1-13-19(25-30-24-13)28-10-9-21-17(27)12-29-18-8-7-16(22-23-18)26(2)11-14-3-5-15(20)6-4-14/h3-8H,9-12H2,1-2H3,(H,21,27)
• InChIKey: HBAGAHSATGTOJO-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]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.906352
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6351123
• LogD (pH = 7.4): 1.6356978
• Log P: 1.6357055
• 摩尔折射率: 108.7435 cm^3
• 极化性: 39.212723 Å^3
• 极化表面积: 115.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.72
• 极化表面积: 115.5 Å^2
• 可自由旋转的化学键: 10