7-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-8-hydroxy-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazin-6-one

• ChemBase编号: 186258
• 分子式: C17H16N2O6S
• 平均质量: 376.38374
• 单一同位素质量: 376.07290724
• SMILES: c1(c(=O)n2c(nc1O)SCCC2)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)nc2n(c1=O)CCCS2
• InChI: InChI=1S/C17H16N2O6S/c1-23-9-5-4-8-10(13(9)24-2)16(22)25-12(8)11-14(20)18-17-19(15(11)21)6-3-7-26-17/h4-5,12,20H,3,6-7H2,1-2H3
• InChIKey: OFHAWOIVDWFDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-8-hydroxy-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
• IUPAC传统名: 7-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-8-hydroxy-2H,3H,4H-pyrimido[2,1-b][1,3]thiazin-6-one

登记号

• PubChem SID: 164242168
• PubChem CID: 4678314

理论计算性质

• Acid pKa: 6.7822227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8927853
• LogD (pH = 7.4): 1.2038155
• Log P: 1.9148822
• 摩尔折射率: 103.4948 cm^3
• 极化性: 36.01976 Å^3
• 极化表面积: 97.66 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

• 简要说明: Lacton form in DMSO & Tautomers
• 分类: Rare Derivatives of Natural Compounds