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

• ChemBase编号: 224957
• 分子式: C21H24N2O5S
• 平均质量: 416.49066
• 单一同位素质量: 416.14059288
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nccs1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nccs2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H24N2O5S/c1-12(6-8-16(24)23-21-22-9-10-29-21)5-7-14-18(26-3)13(2)15-11-28-20(25)17(15)19(14)27-4/h5,9-10H,6-8,11H2,1-4H3,(H,22,23,24)/b12-5+
• InChIKey: BVVUMHBHDQTXJS-LFYBBSHMSA-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-(1,3-thiazol-2-yl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(1,3-thiazol-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280867
• PubChem CID: 52905510

理论计算性质

• Acid pKa: 10.779329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.800833
• LogD (pH = 7.4): 3.800664
• Log P: 3.800836
• 摩尔折射率: 112.6747 cm^3
• 极化性: 42.10138 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8
• 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