1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one

• ChemBase编号: 847947
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c12c(noc2CCN(C1)C(=O)C(O)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C(O)(C)C
• InChI: InChI=1S/C16H17ClN2O3/c1-16(2,21)15(20)19-8-7-13-12(9-19)14(18-22-13)10-3-5-11(17)6-4-10/h3-6,21H,7-9H2,1-2H3
• InChIKey: HVAJQOMANHPHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
• 别名: 1-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-methyl-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.303727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0586727
• LogD (pH = 7.4): 2.0586724
• Log P: 2.058673
• 摩尔折射率: 84.0898 cm^3
• 极化性: 33.127842 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2