(2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 212183
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12O/C(=C\C3=Cc4c(OC3C)cccc4)/C(=O)c2ccc(c1CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C26H28N2O4/c1-3-27-10-12-28(13-11-27)16-21-22(29)9-8-20-25(30)24(32-26(20)21)15-19-14-18-6-4-5-7-23(18)31-17(19)2/h4-9,14-15,17,29H,3,10-13,16H2,1-2H3/b24-15-
• InChIKey: ZYVSSGXGDILMNV-IWIPYMOSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164268093
• PubChem CID: 6235685

理论计算性质

• 极化性: 48.162735 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.5965614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4197788
• LogD (pH = 7.4): 2.3454077
• Log P: 2.347812
• 摩尔折射率: 127.3646 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds