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

• ChemBase编号: 633836
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(noc1CCN(C2)CCCCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCCCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-15-5-4-13-24-14-12-21-20(16-24)22(23-26-21)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,25H,4-5,12-16H2
• InChIKey: UABRSFHJCOVJJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8706672
• LogD (pH = 7.4): 2.643018
• Log P: 3.5778975
• 摩尔折射率: 105.0429 cm^3
• 极化性: 42.531055 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.36
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6