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

• ChemBase编号: 122378
• 分子式: C13H14N2OS
• 平均质量: 246.32806
• 单一同位素质量: 246.08268408
• SMILES: n1c(sc2c1CCNC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(s1)CNCC2
• InChI: InChI=1S/C13H14N2OS/c1-16-10-4-2-3-9(7-10)13-15-11-5-6-14-8-12(11)17-13/h2-4,7,14H,5-6,8H2,1H3
• InChIKey: JEPWDAKNSJPEOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216731
• PubChem CID: 16394899

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5891392
• LogD (pH = 7.4): 1.061965
• Log P: 2.2596378
• 摩尔折射率: 78.5951 cm^3
• 极化性: 27.131886 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true