(4E)-N-(5-cyclobutyl-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: 224670
• 分子式: C23H27N3O5S
• 平均质量: 457.54258
• 单一同位素质量: 457.16714198
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1CCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H27N3O5S/c1-12(8-10-17(27)24-23-26-25-21(32-23)14-5-4-6-14)7-9-15-19(28)18-16(11-31-22(18)29)13(2)20(15)30-3/h7,14,28H,4-6,8-11H2,1-3H3,(H,24,26,27)/b12-7+
• InChIKey: GLTWPPIZWMOLKV-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(5-cyclobutyl-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-cyclobutyl-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: 164280580
• PubChem CID: 52905189

理论计算性质

• Acid pKa: 9.676379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.7685957
• LogD (pH = 7.4): 4.766366
• Log P: 4.7686253
• 摩尔折射率: 124.7561 cm^3
• 极化性: 45.90724 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds