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

• ChemBase编号: 224986
• 分子式: C26H28N2O6S
• 平均质量: 496.57532
• 单一同位素质量: 496.16680763
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc3c(s1)cc(cc3)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C26H28N2O6S/c1-14(7-11-21(29)28-26-27-19-10-8-16(31-3)12-20(19)35-26)6-9-17-23(32-4)15(2)18-13-34-25(30)22(18)24(17)33-5/h6,8,10,12H,7,9,11,13H2,1-5H3,(H,27,28,29)/b14-6+
• InChIKey: OXTSJJHPASUEQA-MKMNVTDBSA-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-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280896
• PubChem CID: 52905542

理论计算性质

• Acid pKa: 10.737014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.124595
• LogD (pH = 7.4): 5.1244082
• Log P: 5.124598
• 摩尔折射率: 135.0002 cm^3
• 极化性: 52.0891 Å^3
• 极化表面积: 95.98 Å^2
• 可自由旋转的化学键: 9
• 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