7-hydroxy-6-[(4-methoxyphenyl)methyl]-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 184485
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: n1c2n(c(=O)c(c1O)Cc1ccc(cc1)OC)CCS2
• Canonical SMILES: COc1ccc(cc1)Cc1c(O)nc2n(c1=O)CCS2
• InChI: InChI=1S/C14H14N2O3S/c1-19-10-4-2-9(3-5-10)8-11-12(17)15-14-16(13(11)18)6-7-20-14/h2-5,17H,6-8H2,1H3
• InChIKey: QDMDTHWVHGRNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-[(4-methoxyphenyl)methyl]-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-hydroxy-6-[(4-methoxyphenyl)methyl]-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

登记号

• PubChem SID: 164240395
• PubChem CID: 928680

理论计算性质

• Acid pKa: 7.5002604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6052184
• LogD (pH = 7.4): 2.355851
• Log P: 2.609536
• 摩尔折射率: 87.1947 cm^3
• 极化性: 29.704613 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds