3-(4-chlorophenyl)-5-(4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 584843
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccc(cc1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H17ClN2O3/c1-25-16-8-4-14(5-9-16)20(24)23-11-10-18-17(12-23)19(22-26-18)13-2-6-15(21)7-3-13/h2-9H,10-12H2,1H3
• InChIKey: PGSLRYXJIXBEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(4-methoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(4-methoxybenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(4-methoxybenzoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5708938
• LogD (pH = 7.4): 3.570894
• Log P: 3.570894
• 摩尔折射率: 100.3141 cm^3
• 极化性: 38.86233 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2