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

• ChemBase编号: 224835
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C(C)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H27N3O5S/c1-11(2)20-24-25-22(31-20)23-16(26)9-7-12(3)6-8-14-18(27)17-15(10-30-21(17)28)13(4)19(14)29-5/h6,11,27H,7-10H2,1-5H3,(H,23,25,26)/b12-6+
• InChIKey: VKEPFSARHOSKSV-WUXMJOGZSA-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-(propan-2-yl)-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)-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280745
• PubChem CID: 52905357

理论计算性质

• Acid pKa: 9.676993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.7877526
• LogD (pH = 7.4): 4.7855263
• Log P: 4.787782
• 摩尔折射率: 121.9573 cm^3
• 极化性: 44.790974 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