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

• ChemBase编号: 648238
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c12c(noc2CCN(C1)C(=O)NCC(=O)OCC)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3O4/c1-2-24-15(22)9-19-17(23)21-8-7-14-13(10-21)16(20-25-14)11-3-5-12(18)6-4-11/h3-6H,2,7-10H2,1H3,(H,19,23)
• InChIKey: QHJVVEUFMAVCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7452065
• LogD (pH = 7.4): 1.7452065
• Log P: 1.7452067
• 摩尔折射率: 92.3561 cm^3
• 极化性: 36.29121 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: 2.94
• LOG S: -5.55
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3