7-hydroxy-5-methoxy-4-methyl-6-[(2E)-3-methyl-6-(morpholin-4-yl)-6-oxohex-2-en-1-yl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 224928
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)N1CCOCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)N2CCOCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H27NO6/c1-13(5-7-17(23)22-8-10-27-11-9-22)4-6-15-19(24)18-16(12-28-21(18)25)14(2)20(15)26-3/h4,24H,5-12H2,1-3H3/b13-4+
• InChIKey: XRBCEKJGFJYNJE-YIXHJXPBSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-5-methoxy-4-methyl-6-[(2E)-3-methyl-6-(morpholin-4-yl)-6-oxohex-2-en-1-yl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 7-hydroxy-5-methoxy-4-methyl-6-[(2E)-3-methyl-6-(morpholin-4-yl)-6-oxohex-2-en-1-yl]-3H-2-benzofuran-1-one

登记号

• PubChem SID: 164280838
• PubChem CID: 52905481

理论计算性质

• Acid pKa: 9.758773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9494812
• LogD (pH = 7.4): 2.947625
• Log P: 2.9495065
• 摩尔折射率: 105.9235 cm^3
• 极化性: 40.134464 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 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