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

• ChemBase编号: 407315
• 分子式: C17H14N2O2S
• 平均质量: 310.37026
• 单一同位素质量: 310.0775987
• SMILES: c12c(noc2CCN(C(=O)c2cscc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1cscc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C17H14N2O2S/c20-17(13-7-9-22-11-13)19-8-6-15-14(10-19)16(18-21-15)12-4-2-1-3-5-12/h1-5,7,9,11H,6,8,10H2
• InChIKey: NDBLCWMPYNAODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-(thiophene-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-phenyl-5-(thiophene-3-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-phenyl-5-(3-thienylcarbonyl)-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): 2.9049623
• LogD (pH = 7.4): 2.9049625
• Log P: 2.9049625
• 摩尔折射率: 86.1519 cm^3
• 极化性: 33.13922 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.81
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2