(4E)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224952
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc3c(s1)CCC3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2sc3c(n2)CCC3)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H28N2O5S/c1-13(9-11-19(27)26-24-25-17-6-5-7-18(17)32-24)8-10-15-21(29-3)14(2)16-12-31-23(28)20(16)22(15)30-4/h8H,5-7,9-12H2,1-4H3,(H,25,26,27)/b13-8+
• InChIKey: SNKMFJDGRHQNPQ-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-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-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280862
• PubChem CID: 52905505

理论计算性质

• Acid pKa: 10.863665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.814873
• LogD (pH = 7.4): 4.8147354
• Log P: 4.814877
• 摩尔折射率: 125.0702 cm^3
• 极化性: 46.72428 Å^3
• 极化表面积: 86.75 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