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

• ChemBase编号: 733128
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(noc1CCN(C2)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-14-13-23-12-11-19-18(15-23)21(22-25-19)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20,24H,11-15H2
• InChIKey: XIIKCQUPXHIKJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.297099
• LogD (pH = 7.4): 2.7645073
• Log P: 2.9627743
• 摩尔折射率: 99.6154 cm^3
• 极化性: 37.80008 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 3.29
• LOG S: -3.44
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5