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

• ChemBase编号: 489662
• 分子式: C16H14N2O3S2
• 平均质量: 346.42396
• 单一同位素质量: 346.04458432
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1ccccc1)c1ccsc1
• Canonical SMILES: O=S(=O)(c1cscc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C16H14N2O3S2/c19-23(20,13-7-9-22-11-13)18-8-6-15-14(10-18)16(17-21-15)12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2
• InChIKey: XKWFXNDNTOXHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6603527
• LogD (pH = 7.4): 2.660353
• Log P: 2.660353
• 摩尔折射率: 89.2314 cm^3
• 极化性: 35.605976 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.42
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2