ethyl 2-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]amino}acetate

• ChemBase编号: 315463
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(noc2CCN(C1)C(=O)NCC(=O)OCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-2-27-19(25)12-22-21(26)24-11-10-18-17(13-24)20(23-28-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,2,10-13H2,1H3,(H,22,26)
• InChIKey: WAHUPKVLAIUSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1306386
• LogD (pH = 7.4): 2.1306388
• Log P: 2.1306388
• 摩尔折射率: 104.0015 cm^3
• 极化性: 41.874542 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 3.37
• LOG S: -5.76
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3