(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(oxolan-2-ylmethyl)hex-4-enamide

• ChemBase编号: 224896
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCC1OCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCC2CCCO2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H29NO6/c1-13(7-9-18(24)23-11-15-5-4-10-28-15)6-8-16-20(25)19-17(12-29-22(19)26)14(2)21(16)27-3/h6,15,25H,4-5,7-12H2,1-3H3,(H,23,24)/b13-6+
• InChIKey: UOWMFRZYHHOOIV-AWNIVKPZSA-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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)hex-4-enamide

登记号

• PubChem SID: 164280806
• PubChem CID: 52994423

理论计算性质

• Acid pKa: 9.758771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3628945
• LogD (pH = 7.4): 3.3610382
• Log P: 3.36292
• 摩尔折射率: 110.207 cm^3
• 极化性: 41.968407 Å^3
• 极化表面积: 94.09 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