sodium 1-(2-chlorophenyl)-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-olate

• ChemBase编号: 187430
• 分子式: C22H19ClN3NaO5S
• 平均质量: 495.91113
• 单一同位素质量: 495.06316368
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])c1c(Cl)cccc1)C1c2c(c3c(cc2CCN1C)OCO3)OC.[Na+]
• Canonical SMILES: COc1c2c(CCN(C2c2c([O-])[nH]c(=S)n(c2=O)c2ccccc2Cl)C)cc2c1OCO2.[Na+]
• InChI: InChI=1S/C22H20ClN3O5S.Na/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-6-4-3-5-12(13)23;/h3-6,9,17,27H,7-8,10H2,1-2H3,(H,24,32);/q;+1/p-1
• InChIKey: GITAHUFAWOCFHC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1-(2-chlorophenyl)-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-olate
• IUPAC传统名: sodium 1-(2-chlorophenyl)-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-oxo-2-sulfanylidene-3H-pyrimidin-4-olate

登记号

• PubChem SID: 164243340
• PubChem CID: 42648546

理论计算性质

• Acid pKa: 7.1097903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5655901
• LogD (pH = 7.4): 2.456187
• Log P: 2.756719
• 摩尔折射率: 142.9492 cm^3
• 极化性: 47.41661 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Na+
• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds