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

• ChemBase编号: 224745
• 分子式: C20H23N3O5S
• 平均质量: 417.47872
• 单一同位素质量: 417.13584185
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C20H23N3O5S/c1-10(6-8-15(24)21-20-23-22-12(3)29-20)5-7-13-17(25)16-14(9-28-19(16)26)11(2)18(13)27-4/h5,25H,6-9H2,1-4H3,(H,21,23,24)/b10-5+
• InChIKey: VRHTXFWRJFHNEW-BJMVGYQFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280655
• PubChem CID: 52905267

理论计算性质

• Acid pKa: 9.678839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5442302
• LogD (pH = 7.4): 3.5420136
• Log P: 3.5442603
• 摩尔折射率: 112.7559 cm^3
• 极化性: 41.131073 Å^3
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds