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

• ChemBase编号: 642082
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: c12c(noc2CCN(C1)C(=O)C1OCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C17H17ClN2O3/c18-12-5-3-11(4-6-12)16-13-10-20(8-7-14(13)23-19-16)17(21)15-2-1-9-22-15/h3-6,15H,1-2,7-10H2
• InChIKey: GLAGVFPSPYYIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(oxolane-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(oxolane-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(tetrahydrofuran-2-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.903833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3180227
• LogD (pH = 7.4): 2.318023
• Log P: 2.318023
• 摩尔折射率: 86.9201 cm^3
• 极化性: 34.31421 Å^3
• 极化表面积: 55.57 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: 1.38
• LOG S: -2.81
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2