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

• ChemBase编号: 185711
• 分子式: C21H18N2O7S
• 平均质量: 442.44182
• 单一同位素质量: 442.08347193
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1c(OC)cccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=S)n(c1O)c1ccccc1OC
• InChI: InChI=1S/C21H18N2O7S/c1-27-12-7-5-4-6-11(12)23-19(25)15(18(24)22-21(23)31)16-10-8-9-13(28-2)17(29-3)14(10)20(26)30-16/h4-9,16,25H,1-3H3,(H,22,24,31)
• InChIKey: UJSCLCJAACODOQ-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-1-(2-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164241621
• PubChem CID: 3839154

理论计算性质

• Acid pKa: 6.9920754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7865715
• LogD (pH = 7.4): 2.2531424
• Log P: 2.8002543
• 摩尔折射率: 123.4812 cm^3
• 极化性: 44.023952 Å^3
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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