methyl 2-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate

• ChemBase编号: 224946
• 分子式: C21H27NO7
• 平均质量: 405.44158
• 单一同位素质量: 405.17875221
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)NCC(=O)OC)\C)OC)C)COC2=O
• Canonical SMILES: COC(=O)CNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2)/C
• InChI: InChI=1S/C21H27NO7/c1-12(7-9-16(23)22-10-17(24)26-3)6-8-14-19(27-4)13(2)15-11-29-21(25)18(15)20(14)28-5/h6H,7-11H2,1-5H3,(H,22,23)/b12-6+
• InChIKey: UHTAIXHWUIVUAV-WUXMJOGZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate
• IUPAC传统名: methyl 2-[(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamido]acetate

登记号

• PubChem SID: 164280856
• PubChem CID: 52905499

理论计算性质

• Acid pKa: 11.923392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.064102
• LogD (pH = 7.4): 2.0640907
• Log P: 2.0641024
• 摩尔折射率: 107.2883 cm^3
• 极化性: 41.03487 Å^3
• 极化表面积: 100.16 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