5-(morpholin-4-yl)-2-{[4-(trifluoromethoxy)phenyl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 331755
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1c(=O)n(ncc1N1CCOCC1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=c1cc(cnn1Cc1ccc(cc1)OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C16H16F3N3O3/c17-16(18,19)25-14-3-1-12(2-4-14)11-22-15(23)9-13(10-20-22)21-5-7-24-8-6-21/h1-4,9-10H,5-8,11H2
• InChIKey: ZRFQKQYZNYTKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-{[4-(trifluoromethoxy)phenyl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-{[4-(trifluoromethoxy)phenyl]methyl}pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-[4-(trifluoromethoxy)benzyl]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): 2.5394106
• LogD (pH = 7.4): 2.5394106
• Log P: 2.5394106
• 摩尔折射率: 81.3092 cm^3
• 极化性: 30.907948 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5