2-hydroxy-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 589343
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc2CCN(C1)C(=O)C(O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)O
• InChI: InChI=1S/C22H22N2O3/c1-2-19(25)22(26)24-13-12-20-18(14-24)21(23-27-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,19,25H,2,12-14H2,1H3
• InChIKey: IFDLUNGDPJXQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: 1-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.179595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1916099
• LogD (pH = 7.4): 3.1916094
• Log P: 3.19161
• 摩尔折射率: 104.2319 cm^3
• 极化性: 42.226364 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4