N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase编号: 218088
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H]([C@H](CC)C)CO)cc2
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C24H27NO6/c1-4-15(2)20(13-26)25-23(27)14-30-18-9-10-19-21(12-18)31-22(24(19)28)11-16-5-7-17(29-3)8-6-16/h5-12,15,20,26H,4,13-14H2,1-3H3,(H,25,27)/b22-11-/t15-,20+/m0/s1
• InChIKey: XBSOMFHBXWLKPH-ZPQSMSLMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamide

登记号

• PubChem SID: 164273998
• PubChem CID: 16408068

理论计算性质

• Acid pKa: 13.075935
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8401854
• LogD (pH = 7.4): 2.8401847
• Log P: 2.8401854
• 摩尔折射率: 117.0839 cm^3
• 极化性: 45.03672 Å^3
• 极化表面积: 94.09 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