N-[2-(6-{[1-(2,5-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

• ChemBase编号: 198483
• 分子式: C26H27N3O9
• 平均质量: 525.50728
• 单一同位素质量: 525.17472946
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)NC(=O)C(=Cc2c(CCN(C(=O)C)C)cc3c(c2OC)OCO3)C1=O)OC
• InChI: InChI=1S/C26H27N3O9/c1-14(30)28(2)9-8-15-10-21-23(38-13-37-21)22(36-5)17(15)12-18-24(31)27-26(33)29(25(18)32)19-11-16(34-3)6-7-20(19)35-4/h6-7,10-12H,8-9,13H2,1-5H3,(H,27,31,33)
• InChIKey: RWCBQEOMUUAHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[1-(2,5-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• IUPAC传统名: N-[2-(6-{[1-(2,5-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

登记号

• PubChem SID: 164254393
• PubChem CID: 3752793

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 1.2684213
• LogD (pH = 7.4): 1.0442052
• Log P: 1.27221
• 摩尔折射率: 133.5209 cm^3
• 极化性: 51.28783 Å^3
• 极化表面积: 132.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 7.5524077
• 质子受体: 9

分子性质

产品相关信息

• 简要说明: Z/E & Conformers
• 分类: Derivatives & analogs of Natural Compounds