5-[2-(methylsulfanyl)benzoyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 559852
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: c12c(noc2CCN(C(=O)c2c(SC)cccc2)C1)c1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H18N2O2S/c1-25-18-10-6-5-9-15(18)20(23)22-12-11-17-16(13-22)19(21-24-17)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
• InChIKey: SSVZFGQDXSELOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)benzoyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-[2-(methylsulfanyl)benzoyl]-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[2-(methylthio)benzoyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7527375
• LogD (pH = 7.4): 3.7527378
• Log P: 3.7527378
• 摩尔折射率: 101.805 cm^3
• 极化性: 39.377445 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.54
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2