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

• ChemBase编号: 471241
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c12c(noc2CCN(C(=O)C(C(C)C)O)C1)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C17H19ClN2O3/c1-10(2)16(21)17(22)20-8-7-14-13(9-20)15(19-23-14)11-3-5-12(18)6-4-11/h3-6,10,16,21H,7-9H2,1-2H3
• InChIKey: QAUIMYOJCSHNCC-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-3-methylbutan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• 别名: 1-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-methyl-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 12.945577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.513402
• LogD (pH = 7.4): 2.513401
• Log P: 2.5134022
• 摩尔折射率: 88.3721 cm^3
• 极化性: 34.964745 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3