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

• ChemBase编号: 190515
• 分子式: C29H24BrN3O7
• 平均质量: 606.42076
• 单一同位素质量: 605.07976212
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2)Br)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C29H24BrN3O7/c1-32(27(35)17-6-4-3-5-7-17)13-12-18-14-23-25(40-16-39-23)24(38-2)21(18)15-22-26(34)31-29(37)33(28(22)36)20-10-8-19(30)9-11-20/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,34,37)/b22-15-
• InChIKey: RMVYECNSHIISHT-JCMHNJIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246425
• PubChem CID: 16397544

理论计算性质

• Acid pKa: 7.311534
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.203904
• LogD (pH = 7.4): 3.8689973
• Log P: 4.2104797
• 摩尔折射率: 148.8878 cm^3
• 极化性: 56.515594 Å^3
• 极化表面积: 114.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds