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

• ChemBase编号: 201328
• 分子式: C24H22BrN3O7
• 平均质量: 544.35138
• 单一同位素质量: 543.06411206
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)N(C2=O)c2ccc(cc2)Br)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H22BrN3O7/c1-13(29)27(2)9-8-14-10-19-21(35-12-34-19)20(33-3)17(14)11-18-22(30)26-24(32)28(23(18)31)16-6-4-15(25)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,30,32)
• InChIKey: CHEQEKDFHVIFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[1-(4-bromophenyl)-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-(4-bromophenyl)-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: 164257238
• PubChem CID: 3748648

理论计算性质

• Acid pKa: 7.311534
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3497295
• LogD (pH = 7.4): 2.014823
• Log P: 2.3563051
• 摩尔折射率: 128.2173 cm^3
• 极化性: 49.07391 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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