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

• ChemBase编号: 224931
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc3c([nH]1)cccc3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2[nH]c3c(n2)cccc3)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H27N3O5/c1-14(10-12-20(29)28-25-26-18-7-5-6-8-19(18)27-25)9-11-16-22(31-3)15(2)17-13-33-24(30)21(17)23(16)32-4/h5-9H,10-13H2,1-4H3,(H2,26,27,28,29)/b14-9+
• InChIKey: BEPPIIYURYVUKX-NTEUORMPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280841
• PubChem CID: 52905484

理论计算性质

• Acid pKa: 9.687063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4277964
• LogD (pH = 7.4): 4.4262357
• Log P: 4.428302
• 摩尔折射率: 126.3768 cm^3
• 极化性: 48.575214 Å^3
• 极化表面积: 102.54 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