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

• ChemBase编号: 357254
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(noc1CCN(C2)CCCc1cnccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CCCc1cccnc1)CC2
• InChI: InChI=1S/C21H23N3O2/c1-25-18-8-2-7-17(13-18)21-19-15-24(12-9-20(19)26-23-21)11-4-6-16-5-3-10-22-14-16/h2-3,5,7-8,10,13-14H,4,6,9,11-12,15H2,1H3
• InChIKey: DUAVIXLMAIFJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• IUPAC传统名: 3-{3-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyridine
• 别名: 3-(3-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12157568
• LogD (pH = 7.4): 2.0200067
• Log P: 3.125811
• 摩尔折射率: 102.3793 cm^3
• 极化性: 40.18184 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -1.41
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6