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

• ChemBase编号: 224998
• 分子式: C22H31NO5
• 平均质量: 389.48524
• 单一同位素质量: 389.2202231
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCC(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)NCC(C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H31NO5/c1-13(2)11-23-18(24)10-8-14(3)7-9-16-20(26-5)15(4)17-12-28-22(25)19(17)21(16)27-6/h7,13H,8-12H2,1-6H3,(H,23,24)/b14-7+
• InChIKey: RZVGGAVDTNGTLB-VGOFMYFVSA-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-(2-methylpropyl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(2-methylpropyl)hex-4-enamide

登记号

• PubChem SID: 164280908
• PubChem CID: 52905555

理论计算性质

• Acid pKa: 14.802349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6845238
• LogD (pH = 7.4): 3.684528
• Log P: 3.684528
• 摩尔折射率: 110.1788 cm^3
• 极化性: 42.046055 Å^3
• 极化表面积: 73.86 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