(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase编号: 199593
• 分子式: C23H17NO6
• 平均质量: 403.38418
• 单一同位素质量: 403.10558727
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O)OC
• InChI: InChI=1S/C23H17NO6/c1-27-17-6-3-7-18(28-2)21(17)23(26)29-15-8-9-16-19(12-15)30-20(22(16)25)11-14-5-4-10-24-13-14/h3-13H,1-2H3/b20-11-
• InChIKey: FYFIAKKNWGXOGG-JAIQZWGSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate
• IUPAC传统名: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl 2,6-dimethoxybenzoate

登记号

• PubChem SID: 164255503
• PubChem CID: 1804024

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2768474
• LogD (pH = 7.4): 3.3299627
• Log P: 3.3306947
• 摩尔折射率: 109.6187 cm^3
• 极化性: 41.579468 Å^3
• 极化表面积: 83.95 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