2-phenoxy-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 733137
• 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(Oc1ccccc1)CC)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(no2)c1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-2-19(26-17-11-7-4-8-12-17)22(25)24-14-13-20-18(15-24)21(23-27-20)16-9-5-3-6-10-16/h3-12,19H,2,13-15H2,1H3
• InChIKey: FPBFNROZLKPGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 2-phenoxy-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 5-(2-phenoxybutanoyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.832916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8785362
• LogD (pH = 7.4): 3.8785365
• Log P: 3.8785365
• 摩尔折射率: 103.3556 cm^3
• 极化性: 40.906162 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: 3.34
• LOG S: -4.7
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5