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

• ChemBase编号: 656527
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c12c(noc2CCN(C1)C(C(=O)OC)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCC(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C21H22N2O3/c1-3-18(21(24)25-2)23-12-11-19-17(13-23)20(22-26-19)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,18H,3,11-13H2,1-2H3
• InChIKey: PZXGDMZRNWLWJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.673926
• LogD (pH = 7.4): 3.6922514
• Log P: 3.7480927
• 摩尔折射率: 100.4262 cm^3
• 极化性: 41.019398 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.07
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5