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

• ChemBase编号: 642810
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(noc1CCN(C2)C(=O)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-14-19(25)23-12-11-18-17(13-23)21(22-26-18)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20,24H,11-14H2
• InChIKey: DBTWGXRTNORVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0625224
• LogD (pH = 7.4): 2.0625224
• Log P: 2.0625226
• 摩尔折射率: 99.2965 cm^3
• 极化性: 37.553085 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4