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

• ChemBase编号: 411925
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c12c(noc1CCN(C2)Cc1occc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1ccco1
• InChI: InChI=1S/C17H16N2O2/c1-2-5-13(6-3-1)17-15-12-19(9-8-16(15)21-18-17)11-14-7-4-10-20-14/h1-7,10H,8-9,11-12H2
• InChIKey: KJSUBGILKNTZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(furan-2-ylmethyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2-furylmethyl)-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): 0.8340225
• LogD (pH = 7.4): 2.47252
• Log P: 2.8281715
• 摩尔折射率: 81.1079 cm^3
• 极化性: 31.808764 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.25
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3