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

• ChemBase编号: 793740
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c12c(noc2CCN(C1)C(=O)NCC(=O)OCC)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O4/c1-2-24-15(22)9-19-17(23)21-7-6-14-13(10-21)16(20-25-14)11-4-3-5-12(18)8-11/h3-5,8H,2,6-7,9-10H2,1H3,(H,19,23)
• InChIKey: FKYFFNZGWVSPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2838638
• LogD (pH = 7.4): 1.2838638
• Log P: 1.2838639
• 摩尔折射率: 87.7677 cm^3
• 极化性: 34.105225 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: 2.37
• LOG S: -5.16
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3