(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 210287
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O)OC
• InChI: InChI=1S/C23H25NO7/c1-27-18-12-20(29-3)19(28-2)10-14(18)11-21-22(26)15-4-5-17(25)16(23(15)31-21)13-24-6-8-30-9-7-24/h4-5,10-12,25H,6-9,13H2,1-3H3/b21-11-
• InChIKey: LXDKQMKCQJJULM-NHDPSOOVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164266197
• PubChem CID: 1790994

理论计算性质

• Acid pKa: 6.923074
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7465882
• LogD (pH = 7.4): 1.5021304
• Log P: 1.92017
• 摩尔折射率: 116.034 cm^3
• 极化性: 44.157066 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