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

• ChemBase编号: 701906
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c12c(noc1CCN(C2)C(=O)CCSC)c1ccc(cc1)Cl
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O2S/c1-22-9-7-15(20)19-8-6-14-13(10-19)16(18-21-14)11-2-4-12(17)5-3-11/h2-5H,6-10H2,1H3
• InChIKey: BOYNGYQRTLSOCS-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]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[3-(methylthio)propanoyl]-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): 2.9325337
• LogD (pH = 7.4): 2.9325342
• Log P: 2.9325342
• 摩尔折射率: 90.2616 cm^3
• 极化性: 35.55484 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.16
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3