(4E)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224996
• 分子式: C24H29N3O5S
• 平均质量: 471.56916
• 单一同位素质量: 471.18279204
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H29N3O5S/c1-13(9-11-18(28)25-24-27-26-22(33-24)15-6-5-7-15)8-10-16-20(30-3)14(2)17-12-32-23(29)19(17)21(16)31-4/h8,15H,5-7,9-12H2,1-4H3,(H,25,27,28)/b13-8+
• InChIKey: RHHWWKAKJQIOSF-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-6-(4,6-dimethoxy-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-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280906
• PubChem CID: 52905553

理论计算性质

• Acid pKa: 10.438803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2645135
• LogD (pH = 7.4): 4.264142
• Log P: 4.264519
• 摩尔折射率: 129.2384 cm^3
• 极化性: 47.8078 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 9
• 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