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

• ChemBase编号: 224679
• 分子式: C22H31NO5
• 平均质量: 389.48524
• 单一同位素质量: 389.2202231
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCC(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCCC(C)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H31NO5/c1-13(2)10-11-23-18(24)9-7-14(3)6-8-16-20(25)19-17(12-28-22(19)26)15(4)21(16)27-5/h6,13,25H,7-12H2,1-5H3,(H,23,24)/b14-6+
• InChIKey: JAAMYNFUAQXXTD-MKMNVTDBSA-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-(3-methylbutyl)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-(3-methylbutyl)hex-4-enamide

登记号

• PubChem SID: 164280589
• PubChem CID: 52905195

理论计算性质

• Acid pKa: 9.758772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.555223
• LogD (pH = 7.4): 4.553367
• Log P: 4.555249
• 摩尔折射率: 110.3745 cm^3
• 极化性: 41.975285 Å^3
• 极化表面积: 84.86 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