(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]hex-4-enamide

• ChemBase编号: 224526
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ccc(Cn3ncnc3)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)Cn2ncnc2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C27H30N4O5/c1-17(5-11-21-25(34-3)18(2)22-14-36-27(33)24(22)26(21)35-4)6-12-23(32)30-20-9-7-19(8-10-20)13-31-16-28-15-29-31/h5,7-10,15-16H,6,11-14H2,1-4H3,(H,30,32)/b17-5+
• InChIKey: FAXGAQCDIOHDHB-YAXRCOADSA-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-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]hex-4-enamide

登记号

• PubChem SID: 164280436
• PubChem CID: 52905038

理论计算性质

• Acid pKa: 14.200771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9233844
• LogD (pH = 7.4): 3.923604
• Log P: 3.9236069
• 摩尔折射率: 150.6831 cm^3
• 极化性: 51.553543 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 10
• 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