(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylhex-4-enamide

• ChemBase编号: 224950
• 分子式: C28H35NO7
• 平均质量: 497.58
• 单一同位素质量: 497.24135247
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCCc1cc(c(cc1)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C28H35NO7/c1-17(8-12-24(30)29-14-13-19-9-11-22(32-3)23(15-19)33-4)7-10-20-26(34-5)18(2)21-16-36-28(31)25(21)27(20)35-6/h7,9,11,15H,8,10,12-14,16H2,1-6H3,(H,29,30)/b17-7+
• InChIKey: NQALDGCRQHWTPS-REZTVBANSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280860
• PubChem CID: 52905503

理论计算性质

• Acid pKa: 14.733405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1380157
• LogD (pH = 7.4): 4.1380167
• Log P: 4.1380167
• 摩尔折射率: 138.7286 cm^3
• 极化性: 53.000698 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 12
• 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