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

• ChemBase编号: 605837
• 分子式: C21H17N3O3S
• 平均质量: 391.44298
• 单一同位素质量: 391.09906242
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1c2c(ccc1)cccc2)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H17N3O3S/c25-28(26,16-7-4-11-22-13-16)24-12-10-20-19(14-24)21(23-27-20)18-9-3-6-15-5-1-2-8-17(15)18/h1-9,11,13H,10,12,14H2
• InChIKey: NDGNIPPXEFLNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}pyridine
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-ylsulfonyl]pyridine
• 别名: 3-(1-naphthyl)-5-(3-pyridinylsulfonyl)-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): 2.6517003
• LogD (pH = 7.4): 2.6517153
• Log P: 2.6517155
• 摩尔折射率: 106.4189 cm^3
• 极化性: 43.53608 Å^3
• 极化表面积: 76.3 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: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.55
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2