2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine

• ChemBase编号: 122379
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: n1c(sc2c1CCNC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(s1)CNCC2
• InChI: InChI=1S/C14H16N2O2S/c1-17-11-4-3-9(7-12(11)18-2)14-16-10-5-6-15-8-13(10)19-14/h3-4,7,15H,5-6,8H2,1-2H3
• InChIKey: ROFDDJOPTGSOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• 别名: 2-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

登记号

• PubChem SID: 162216732
• PubChem CID: 16394900

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7524129
• LogD (pH = 7.4): 0.8955106
• Log P: 2.1019664
• 摩尔折射率: 85.0583 cm^3
• 极化性: 29.65052 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true