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

• ChemBase编号: 508545
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12c(noc2CCN(C1)C(=O)C1OCCOC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C1COCCO1
• InChI: InChI=1S/C21H20N2O4/c24-21(19-13-25-10-11-26-19)23-9-8-18-17(12-23)20(22-27-18)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,19H,8-13H2
• InChIKey: AMGOSJXEDGXNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxane-2-carbonyl)-3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(1,4-dioxane-2-carbonyl)-3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.06361
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.079157
• LogD (pH = 7.4): 2.079157
• Log P: 2.079157
• 摩尔折射率: 100.099 cm^3
• 极化性: 40.63321 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2