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

• ChemBase编号: 224960
• 分子式: C27H33NO8
• 平均质量: 499.55282
• 单一同位素质量: 499.22061702
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C27H33NO8/c1-15(9-11-22(29)28-17-12-20(31-3)26(35-7)21(13-17)32-4)8-10-18-24(33-5)16(2)19-14-36-27(30)23(19)25(18)34-6/h8,12-13H,9-11,14H2,1-7H3,(H,28,29)/b15-8+
• InChIKey: FEHZVQIRAQRDRS-OVCLIPMQSA-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)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3,4,5-trimethoxyphenyl)hex-4-enamide

登记号

• PubChem SID: 164280870
• PubChem CID: 52905513

理论计算性质

• Acid pKa: 13.858066
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9847796
• LogD (pH = 7.4): 3.9847794
• Log P: 3.9847796
• 摩尔折射率: 137.3826 cm^3
• 极化性: 51.853874 Å^3
• 极化表面积: 101.55 Å^2
• 可自由旋转的化学键: 11
• 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