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

• ChemBase编号: 826127
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c12c(noc1CCN(C2)Cc1cocc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1cocc1
• InChI: InChI=1S/C17H16N2O2/c1-2-4-14(5-3-1)17-15-11-19(8-6-16(15)21-18-17)10-13-7-9-20-12-13/h1-5,7,9,12H,6,8,10-11H2
• InChIKey: KTGIRPSKXCBSBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.807981 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.95872414
• LogD (pH = 7.4): 2.5779161
• Log P: 2.9081705
• 摩尔折射率: 81.2304 cm^3

Provided by Chembridge

• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.1