5-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 519320
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(noc1CCN(C2)CC1OC(=O)NC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NCC(O1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c24-20-21-10-14(25-20)11-23-9-8-18-17(12-23)19(22-26-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14H,8-12H2,(H,21,24)
• InChIKey: FCHYELOUEUXPFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.882142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27795708
• LogD (pH = 7.4): 2.0104702
• Log P: 2.5623248
• 摩尔折射率: 97.273 cm^3
• 极化性: 39.55846 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.85
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3