3-(4-chlorophenyl)-5-(oxan-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 544009
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c12c(noc1CCN(C2)C1CCOCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C1CCOCC1
• InChI: InChI=1S/C17H19ClN2O2/c18-13-3-1-12(2-4-13)17-15-11-20(8-5-16(15)22-19-17)14-6-9-21-10-7-14/h1-4,14H,5-11H2
• InChIKey: CUXHIUSTYNHCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(oxan-4-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(oxan-4-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(tetrahydro-2H-pyran-4-yl)-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): -0.42030972
• LogD (pH = 7.4): 1.2834902
• Log P: 2.6086826
• 摩尔折射率: 87.3847 cm^3
• 极化性: 34.536057 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.7
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2