3-{3-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine

• ChemBase编号: 620004
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c12c(noc1CCN(C2)CCCc1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CCCc1cccnc1)CC2
• InChI: InChI=1S/C20H20ClN3O/c21-17-7-5-16(6-8-17)20-18-14-24(12-9-19(18)25-23-20)11-2-4-15-3-1-10-22-13-15/h1,3,5-8,10,13H,2,4,9,11-12,14H2
• InChIKey: MLQASUTZYCPUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• 别名: 3-(4-chlorophenyl)-5-(3-pyridin-3-ylpropyl)-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): 0.8846182
• LogD (pH = 7.4): 2.783295
• Log P: 3.887527
• 摩尔折射率: 100.7209 cm^3
• 极化性: 39.515957 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5