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

• ChemBase编号: 224917
• 分子式: C24H29N3O6S
• 平均质量: 487.56856
• 单一同位素质量: 487.17770666
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1sc(nn1)C1OCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCCO2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H29N3O6S/c1-13(8-10-18(28)25-24-27-26-22(34-24)17-6-5-11-32-17)7-9-15-20(30-3)14(2)16-12-33-23(29)19(16)21(15)31-4/h7,17H,5-6,8-12H2,1-4H3,(H,25,27,28)/b13-7+
• InChIKey: PJTUTBYPBJUETP-NTUHNPAUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280827
• PubChem CID: 52994424

理论计算性质

• Acid pKa: 10.324829
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4837801
• LogD (pH = 7.4): 3.4832962
• Log P: 3.4837863
• 摩尔折射率: 130.9779 cm^3
• 极化性: 48.616882 Å^3
• 极化表面积: 108.87 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