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

• ChemBase编号: 185781
• 分子式: C16H16N2O6S
• 平均质量: 364.37304
• 单一同位素质量: 364.07290724
• SMILES: c1(c(n(c(=S)[nH]c1=O)CC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=S)n(c1O)CC
• InChI: InChI=1S/C16H16N2O6S/c1-4-18-14(20)10(13(19)17-16(18)25)11-7-5-6-8(22-2)12(23-3)9(7)15(21)24-11/h5-6,11,20H,4H2,1-3H3,(H,17,19,25)
• InChIKey: IQROFDNPECNEHP-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)-1-ethyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-ethyl-6-hydroxy-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164241691
• PubChem CID: 4434965

理论计算性质

• Acid pKa: 6.4997663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6153978
• LogD (pH = 7.4): 0.70637524
• Log P: 1.6567752
• 摩尔折射率: 101.989 cm^3
• 极化性: 35.62337 Å^3
• 极化表面积: 97.33 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