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

• ChemBase编号: 195063
• 分子式: C26H27N3O8
• 平均质量: 509.50788
• 单一同位素质量: 509.17981484
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2c(CCN(C(=O)C)C)cc3c(c2OC)OCO3)C1=O
• InChI: InChI=1S/C26H27N3O8/c1-5-35-20-9-7-6-8-19(20)29-25(32)18(24(31)27-26(29)33)13-17-16(10-11-28(3)15(2)30)12-21-23(22(17)34-4)37-14-36-21/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,31,33)
• InChIKey: XHTUELHEYDUVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[1-(2-ethoxyphenyl)-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-ethoxyphenyl)-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: 164250973
• PubChem CID: 3907776

理论计算性质

• Acid pKa: 7.5531316
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7829068
• LogD (pH = 7.4): 1.5589775
• Log P: 1.7866893
• 摩尔折射率: 131.8063 cm^3
• 极化性: 50.56907 Å^3
• 极化表面积: 123.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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