(4E)-6-(4-hydroxy-6-methoxy-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: 224879
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1ccc(Cn3ncnc3)cc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ccc(cc2)Cn2cncn2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H28N4O5/c1-16(4-10-20-24(32)23-21(13-35-26(23)33)17(2)25(20)34-3)5-11-22(31)29-19-8-6-18(7-9-19)12-30-15-27-14-28-30/h4,6-9,14-15,32H,5,10-13H2,1-3H3,(H,29,31)/b16-4+
• InChIKey: AJBXCRYSGCLOMP-AYSLTRBKSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-6-(4-hydroxy-6-methoxy-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-hydroxy-6-methoxy-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: 164280789
• PubChem CID: 52905417

理论计算性质

• Acid pKa: 9.7587595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4274664
• LogD (pH = 7.4): 4.4258285
• Log P: 4.427713
• 摩尔折射率: 146.2008 cm^3
• 极化性: 49.646477 Å^3
• 极化表面积: 115.57 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