4-methoxy-6-methyl-5-(6-oxido-2,4-dioxo-1,3-diphenyl-1,2,3,4-tetrahydropyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase编号: 194333
• 分子式: C28H25N3O6
• 平均质量: 499.5146
• 单一同位素质量: 499.17433554
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccccc1)c1ccccc1)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c([O-])n(c2ccccc2)c(=O)n(c1=O)c1ccccc1
• InChI: InChI=1S/C28H25N3O6/c1-29-14-13-17-15-20-24(37-16-36-20)25(35-2)21(17)23(29)22-26(32)30(18-9-5-3-6-10-18)28(34)31(27(22)33)19-11-7-4-8-12-19/h3-12,15,23,32H,13-14,16H2,1-2H3
• InChIKey: LIZWWWBYVKLUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-(6-oxido-2,4-dioxo-1,3-diphenyl-1,2,3,4-tetrahydropyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC传统名: 4-methoxy-6-methyl-5-(4-oxido-2,6-dioxo-1,3-diphenylpyrimidin-5-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164250243
• PubChem CID: 4221682

理论计算性质

• Acid pKa: 6.3443174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.059432
• LogD (pH = 7.4): 3.5681322
• Log P: 3.7127671
• 摩尔折射率: 165.8447 cm^3
• 极化性: 51.645596 Å^3
• 极化表面积: 95.81 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

• 分类: Derivatives & analogs of Natural Compounds