(4E)-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224549
• 分子式: C24H24N2O5S
• 平均质量: 452.52276
• 单一同位素质量: 452.14059288
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)cccc3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nc3c(s2)cccc3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H24N2O5S/c1-13(9-11-19(27)26-24-25-17-6-4-5-7-18(17)32-24)8-10-15-21(28)20-16(12-31-23(20)29)14(2)22(15)30-3/h4-8,28H,9-12H2,1-3H3,(H,25,26,27)/b13-8+
• InChIKey: ZXOCHBIGIQANGT-MDWZMJQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280459
• PubChem CID: 52905078

理论计算性质

• Acid pKa: 9.714754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.786349
• LogD (pH = 7.4): 5.784301
• Log P: 5.7863755
• 摩尔折射率: 124.0547 cm^3
• 极化性: 47.65567 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds