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

• ChemBase编号: 190318
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)C)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C26H27N3O7/c1-5-16-6-8-18(9-7-16)29-25(32)20(24(31)27-26(29)33)13-19-17(10-11-28(3)15(2)30)12-21-23(22(19)34-4)36-14-35-21/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,31,33)/b20-13-
• InChIKey: YONGPPQOMNDUNM-MOSHPQCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[(5Z)-1-(4-ethylphenyl)-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-{[(5Z)-1-(4-ethylphenyl)-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: 164246228
• PubChem CID: 16397494

理论计算性质

• Acid pKa: 7.561694
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5418336
• LogD (pH = 7.4): 2.3212774
• Log P: 2.5455427
• 摩尔折射率: 130.2367 cm^3
• 极化性: 49.77927 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: true

分子性质

产品相关信息

• 简要说明: Syn-anti isomers
• 分类: Derivatives & analogs of Natural Compounds