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

• ChemBase编号: 500687
• 分子式: C20H20N2OS
• 平均质量: 336.4506
• 单一同位素质量: 336.12963427
• SMILES: c12c(noc1CCN(C2)C1CCSC1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1SCC(C1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H20N2OS/c1-2-6-16-14(4-1)5-3-7-17(16)20-18-12-22(15-9-11-24-13-15)10-8-19(18)23-21-20/h1-7,15H,8-13H2
• InChIKey: FQBDLOSOFXLXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-yl)-5-(thiolan-3-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(naphthalen-1-yl)-5-(thiolan-3-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1-naphthyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7525242
• LogD (pH = 7.4): 2.4940531
• Log P: 3.6697216
• 摩尔折射率: 100.2963 cm^3
• 极化性: 40.808346 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.17
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 2