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

• ChemBase编号: 416007
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc2CCN(C(=O)c2c(OCCC)cccc2)C1)c1ccccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-2-14-26-19-11-7-6-10-17(19)22(25)24-13-12-20-18(15-24)21(23-27-20)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
• InChIKey: FHCOQYGPJQYAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(2-propoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-phenyl-5-(2-propoxybenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-phenyl-5-(2-propoxybenzoyl)-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): 3.8461795
• LogD (pH = 7.4): 3.8461797
• Log P: 3.8461797
• 摩尔折射率: 104.7819 cm^3
• 极化性: 40.685513 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5