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

• ChemBase编号: 816532
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: c12c(noc2CCN(C(=O)c2n[nH]c(=O)cc2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H16N4O3/c26-19-9-8-17(22-23-19)21(27)25-11-10-18-16(12-25)20(24-28-18)15-7-3-5-13-4-1-2-6-14(13)15/h1-9H,10-12H2,(H,23,26)
• InChIKey: JREQNGPRFPFEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1458404
• LogD (pH = 7.4): 2.143926
• Log P: 2.1458652
• 摩尔折射率: 104.4144 cm^3
• 极化性: 40.942398 Å^3
• 极化表面积: 87.8 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: 1
• Log P: 1.44
• LOG S: -4.94
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2