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

• ChemBase编号: 212583
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12O/C(=C\C3=Cc4c(OC3C)cccc4)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C24H23NO5/c1-15-17(12-16-4-2-3-5-21(16)29-15)13-22-23(27)18-6-7-20(26)19(24(18)30-22)14-25-8-10-28-11-9-25/h2-7,12-13,15,26H,8-11,14H2,1H3/b22-13-
• InChIKey: HCSDQQCLUORIMG-XKZIYDEJSA-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-(morpholin-4-ylmethyl)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one

登记号

• PubChem SID: 164268493
• PubChem CID: 16404545

理论计算性质

• Acid pKa: 6.923785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.486856
• LogD (pH = 7.4): 2.2430146
• Log P: 2.6605442
• 摩尔折射率: 115.6404 cm^3
• 极化性: 43.64458 Å^3
• 极化表面积: 68.23 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