6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 726787
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: c12c(noc2CCN(C(=O)c2nn(c(=O)cc2)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C18H15FN4O3/c1-22-16(24)7-6-14(20-22)18(25)23-9-8-15-12(10-23)17(21-26-15)11-4-2-3-5-13(11)19/h2-7H,8-10H2,1H3
• InChIKey: MZACAGKNNGESTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5227664
• LogD (pH = 7.4): 1.5227665
• Log P: 1.5227665
• 摩尔折射率: 93.0773 cm^3
• 极化性: 34.99505 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -3.7
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2