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

• ChemBase编号: 122380
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(nc2c(s1)CNCC2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc2c(s1)CNCC2
• InChI: InChI=1S/C15H18N2O3S/c1-18-11-6-9(7-12(19-2)14(11)20-3)15-17-10-4-5-16-8-13(10)21-15/h6-7,16H,4-5,8H2,1-3H3
• InChIKey: KBBZUXKZIATJNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216733
• PubChem CID: 16394901

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9055505
• LogD (pH = 7.4): 0.74495363
• Log P: 1.9442952
• 摩尔折射率: 91.5215 cm^3
• 极化性: 32.182194 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true