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

• ChemBase编号: 575331
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1ccncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H16ClN3O2S/c20-14-3-1-13(2-4-14)19-16-11-23(10-7-17(16)25-22-19)18(24)12-26-15-5-8-21-9-6-15/h1-6,8-9H,7,10-12H2
• InChIKey: WCDJQEPFDVICJA-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 3-(4-chlorophenyl)-5-[(4-pyridinylthio)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.79458
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5462384
• LogD (pH = 7.4): 2.6466877
• Log P: 2.6481764
• 摩尔折射率: 103.4289 cm^3
• 极化性: 40.5527 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4