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

• ChemBase编号: 209552
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCCCC1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCCC1)O)OC
• InChI: InChI=1S/C25H29NO6/c1-29-20-14-22(31-3)21(30-2)12-16(20)13-23-24(28)17-8-9-19(27)18(25(17)32-23)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3/b23-13-
• InChIKey: XNVXIZZVKSEZHS-QRVIBDJDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265462
• PubChem CID: 1786953

理论计算性质

• Acid pKa: 6.135314
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6786337
• LogD (pH = 7.4): 2.361792
• Log P: 2.3519917
• 摩尔折射率: 123.7025 cm^3
• 极化性: 47.120262 Å^3
• 极化表面积: 77.46 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