(4E)-N-(5-cyclohexyl-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: 224567
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1CCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H31N3O5S/c1-14(9-11-17-21(30)20-18(13-33-24(20)31)15(2)22(17)32-3)10-12-19(29)26-25-28-27-23(34-25)16-7-5-4-6-8-16/h9,16,30H,4-8,10-13H2,1-3H3,(H,26,28,29)/b14-9+
• InChIKey: DUQJRTGDSUNFIF-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(5-cyclohexyl-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-cyclohexyl-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: 164280477
• PubChem CID: 52905098

理论计算性质

• Acid pKa: 9.676379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.657733
• LogD (pH = 7.4): 5.6555037
• Log P: 5.6577625
• 摩尔折射率: 133.9581 cm^3
• 极化性: 49.570995 Å^3
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 8
• 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