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

• ChemBase编号: 359776
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c12c(noc2CCN(C(=O)C2NC(=O)OC2)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1OCC(N1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H17N3O4/c24-19(16-11-26-20(25)21-16)23-9-8-17-15(10-23)18(22-27-17)14-7-3-5-12-4-1-2-6-13(12)14/h1-7,16H,8-11H2,(H,21,25)
• InChIKey: HSPFCCQSVQLBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.654703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8142617
• LogD (pH = 7.4): 1.8142408
• Log P: 1.8142622
• 摩尔折射率: 97.0292 cm^3
• 极化性: 39.30248 Å^3
• 极化表面积: 84.67 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: 1.86
• LOG S: -3.44
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 2