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

• ChemBase编号: 587846
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c12c(noc1CCN(C2)CCOCCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCOCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-14-16-27-15-13-25-12-11-21-20(17-25)23(24-28-21)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,22,26H,11-17H2
• InChIKey: COZMDHOZQJXUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1811633
• LogD (pH = 7.4): 2.689957
• Log P: 2.915799
• 摩尔折射率: 110.6589 cm^3
• 极化性: 42.170055 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.15
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8