5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 187880
• 分子式: C23H22N2O9S
• 平均质量: 502.49378
• 单一同位素质量: 502.10460129
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=S)n(c1O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H22N2O9S/c1-29-12-7-6-11-15(19(12)33-5)22(28)34-17(11)16-20(26)24-23(35)25(21(16)27)10-8-13(30-2)18(32-4)14(9-10)31-3/h6-9,17,27H,1-5H3,(H,24,26,35)
• InChIKey: ZEDIXYMNLUJLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-2-sulfanylidene-1-(3,4,5-trimethoxyphenyl)-3H-pyrimidin-4-one

登记号

• PubChem SID: 164243790
• PubChem CID: 3693018

理论计算性质

• Acid pKa: 6.954025
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.4699008
• LogD (pH = 7.4): 1.7804483
• Log P: 2.484912
• 摩尔折射率: 136.4076 cm^3
• 极化性: 49.116077 Å^3
• 极化表面积: 125.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds