5-(morpholin-4-yl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 409273
• 分子式: C16H15F4N3O3
• 平均质量: 373.3022128
• 单一同位素质量: 373.10495424
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)Cn1c(=O)cc(cn1)N1CCOCC1
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C16H15F4N3O3/c1-25-16-14(19)12(17)10(13(18)15(16)20)8-23-11(24)6-9(7-21-23)22-2-4-26-5-3-22/h6-7H,2-5,8H2,1H3
• InChIKey: BKOJAQLZHZSTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-(2,3,5,6-tetrafluoro-4-methoxybenzyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5214355
• LogD (pH = 7.4): 1.5214355
• Log P: 1.5214355
• 摩尔折射率: 85.5677 cm^3
• 极化性: 30.65305 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4