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

• ChemBase编号: 209387
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C23H25NO7/c1-27-18-7-4-14(21(28-2)23(18)29-3)12-19-20(26)15-5-6-17(25)16(22(15)31-19)13-24-8-10-30-11-9-24/h4-7,12,25H,8-11,13H2,1-3H3/b19-12-
• InChIKey: RNTAGCVOPKQJTR-UNOMPAQXSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164265297
• PubChem CID: 1786459

理论计算性质

• Acid pKa: 6.9230733
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7465883
• LogD (pH = 7.4): 1.5021299
• Log P: 1.9201698
• 摩尔折射率: 116.034 cm^3
• 极化性: 44.159386 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 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