(4E)-6-(4,6-dimethoxy-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: 224982
• 分子式: C21H25N3O5S
• 平均质量: 431.5053
• 单一同位素质量: 431.15149192
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H25N3O5S/c1-11(7-9-16(25)22-21-24-23-13(3)30-21)6-8-14-18(27-4)12(2)15-10-29-20(26)17(15)19(14)28-5/h6H,7-10H2,1-5H3,(H,22,24,25)/b11-6+
• InChIKey: GMPHFBKHWKFKKS-IZZDOVSWSA-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-methyl-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-methyl-1,3,4-thiadiazol-2-yl)hex-4-enamide

登记号

• PubChem SID: 164280892
• PubChem CID: 52905538

理论计算性质

• Acid pKa: 10.453235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.040148
• LogD (pH = 7.4): 3.0397892
• Log P: 3.0401542
• 摩尔折射率: 117.2382 cm^3
• 极化性: 43.028957 Å^3
• 极化表面积: 99.64 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