2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 576840
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c12c(noc1CCN(C2)Cc1ncc(c(c1)O)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1cnc(cc1O)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-25-18-9-21-14(8-16(18)24)10-23-7-6-17-15(11-23)19(22-26-17)12-2-4-13(20)5-3-12/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)
• InChIKey: MYZHPHSQSRWCED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.413703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3131943
• LogD (pH = 7.4): 2.76052
• Log P: 2.7745326
• 摩尔折射率: 99.2868 cm^3
• 极化性: 39.029404 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.03
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4