(4E)-N-(3-chloro-4-methoxyphenyl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224958
• 分子式: C25H28ClNO6
• 平均质量: 473.94592
• 单一同位素质量: 473.1605153
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cc(c(cc1)OC)Cl)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C25H28ClNO6/c1-14(7-11-21(28)27-16-8-10-20(30-3)19(26)12-16)6-9-17-23(31-4)15(2)18-13-33-25(29)22(18)24(17)32-5/h6,8,10,12H,7,9,11,13H2,1-5H3,(H,27,28)/b14-6+
• InChIKey: NCOWQTLFGMJBSC-MKMNVTDBSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(3-chloro-4-methoxyphenyl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-N-(3-chloro-4-methoxyphenyl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280868
• PubChem CID: 52905511

理论计算性质

• Acid pKa: 14.326818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9041667
• LogD (pH = 7.4): 4.9041667
• Log P: 4.9041667
• 摩尔折射率: 129.261 cm^3
• 极化性: 48.69812 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds