(4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-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: 224721
• 分子式: C25H30N2O5S
• 平均质量: 470.5811
• 单一同位素质量: 470.18754307
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)CCCCC3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nc3c(s2)CCCCC3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H30N2O5S/c1-14(10-12-20(28)27-25-26-18-7-5-4-6-8-19(18)33-25)9-11-16-22(29)21-17(13-32-24(21)30)15(2)23(16)31-3/h9,29H,4-8,10-13H2,1-3H3,(H,26,27,28)/b14-9+
• InChIKey: JYRKBSADYAJWGQ-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-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-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-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: 164280631
• PubChem CID: 52905241

理论计算性质

• Acid pKa: 9.725959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.2080927
• LogD (pH = 7.4): 6.206097
• Log P: 6.2081203
• 摩尔折射率: 129.7899 cm^3
• 极化性: 48.488525 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