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

• ChemBase编号: 405323
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c12c(noc2CCN(C1)C(=O)CN1C(=O)OCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CN1CCOC1=O
• InChI: InChI=1S/C21H19N3O4/c25-19(13-24-10-11-27-21(24)26)23-9-8-18-17(12-23)20(22-28-18)16-7-3-5-14-4-1-2-6-15(14)16/h1-7H,8-13H2
• InChIKey: AMNAJPSNXZGSOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.33579
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8259817
• LogD (pH = 7.4): 1.825982
• Log P: 1.825982
• 摩尔折射率: 102.1806 cm^3
• 极化性: 41.144455 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 2.17
• LOG S: -2.78
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3