(4E)-N-[(3-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase编号: 224976
• 分子式: C24H26ClNO5
• 平均质量: 443.91994
• 单一同位素质量: 443.14995062
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCc1cc(Cl)ccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCc2cccc(c2)Cl)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H26ClNO5/c1-14(8-10-20(27)26-12-16-5-4-6-17(25)11-16)7-9-18-22(28)21-19(13-31-24(21)29)15(2)23(18)30-3/h4-7,11,28H,8-10,12-13H2,1-3H3,(H,26,27)/b14-7+
• InChIKey: KHYYHGPFSHOAOW-VGOFMYFVSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-N-[(3-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC传统名: (4E)-N-[(3-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

登记号

• PubChem SID: 164280886
• PubChem CID: 52905531

理论计算性质

• Acid pKa: 9.758762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2728243
• LogD (pH = 7.4): 5.270967
• Log P: 5.2728486
• 摩尔折射率: 121.3697 cm^3
• 极化性: 46.077915 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds