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

• ChemBase编号: 224932
• 分子式: C23H33NO5
• 平均质量: 403.51182
• 单一同位素质量: 403.23587316
• SMILES: c12c(c(c(c(c1OC)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(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H33NO5/c1-14(2)11-12-24-19(25)10-8-15(3)7-9-17-21(27-5)16(4)18-13-29-23(26)20(18)22(17)28-6/h7,14H,8-13H2,1-6H3,(H,24,25)/b15-7+
• InChIKey: WIOWBBKVHSSTKQ-VIZOYTHASA-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-(3-methylbutyl)hex-4-enamide
• IUPAC传统名: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(3-methylbutyl)hex-4-enamide

登记号

• PubChem SID: 164280842
• PubChem CID: 52905485

理论计算性质

• Acid pKa: 14.836021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.051141
• LogD (pH = 7.4): 4.051143
• Log P: 4.051143
• 摩尔折射率: 114.8568 cm^3
• 极化性: 43.88468 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 10
• 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