(4E)-N-(5-benzyl-1,3,4-thiadiazol-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: 225005
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)Cc1ccccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)Cc2ccccc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H27N3O5S/c1-15(9-11-18-23(31)22-19(14-34-25(22)32)16(2)24(18)33-3)10-12-20(30)27-26-29-28-21(35-26)13-17-7-5-4-6-8-17/h4-9,31H,10-14H2,1-3H3,(H,27,29,30)/b15-9+
• InChIKey: XBTCULMBNFASRT-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(5-benzyl-1,3,4-thiadiazol-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-(5-benzyl-1,3,4-thiadiazol-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: 164280915
• PubChem CID: 52905562

理论计算性质

• Acid pKa: 9.67464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.3785706
• LogD (pH = 7.4): 5.3763323
• Log P: 5.3786
• 摩尔折射率: 137.4778 cm^3
• 极化性: 50.661808 Å^3
• 极化表面积: 110.64 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