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

• ChemBase编号: 783467
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(noc1CCN(C2)C(CO)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O2/c1-16(15-25)24-13-12-20-19(14-24)22(23-26-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,21,25H,12-15H2,1H3
• InChIKey: UNAHXPYSTLCMJS-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]propan-1-ol
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.120902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4878598
• LogD (pH = 7.4): 3.0801153
• Log P: 3.3793495
• 摩尔折射率: 104.0342 cm^3
• 极化性: 39.644157 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: 2.8
• LOG S: -3.85
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5