1-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]piperidine-4-carboxamide

• ChemBase编号: 224910
• 分子式: C23H30N2O6
• 平均质量: 430.4941
• 单一同位素质量: 430.21038669
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)N1CCC(C(=O)N)CC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)N2CCC(CC2)C(=O)N)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H30N2O6/c1-13(5-7-18(26)25-10-8-15(9-11-25)22(24)28)4-6-16-20(27)19-17(12-31-23(19)29)14(2)21(16)30-3/h4,15,27H,5-12H2,1-3H3,(H2,24,28)/b13-4+
• InChIKey: WNOWEEMLIKYHPC-YIXHJXPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164280820
• PubChem CID: 52905451

理论计算性质

• Acid pKa: 9.758773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.434146
• LogD (pH = 7.4): 2.4322932
• Log P: 2.434175
• 摩尔折射率: 117.0531 cm^3
• 极化性: 44.34095 Å^3
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 7
• 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