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

• ChemBase编号: 212673
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c12O/C(=C\C3=Cc4c(OC3C)cccc4)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/b23-14-
• InChIKey: JEIMDECKCJBDHW-UCQKPKSFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268583
• PubChem CID: 16404592

理论计算性质

• Acid pKa: 6.469638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9242235
• LogD (pH = 7.4): 2.8226345
• Log P: 2.7936337
• 摩尔折射率: 118.7079 cm^3
• 极化性: 44.7937 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 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