2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid

• ChemBase编号: 213378
• 分子式: C21H19NO8
• 平均质量: 413.37746
• 单一同位素质量: 413.11106657
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)NCC(=O)O)cc2
• Canonical SMILES: COc1cc(OC)ccc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H19NO8/c1-27-13-4-3-12(16(8-13)28-2)7-18-21(26)15-6-5-14(9-17(15)30-18)29-11-19(23)22-10-20(24)25/h3-9H,10-11H2,1-2H3,(H,22,23)(H,24,25)/b18-7-
• InChIKey: OKHIJCOAXRAONC-WSVATBPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)acetic acid
• IUPAC传统名: (2-{[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)acetic acid

登记号

• PubChem SID: 164269288
• PubChem CID: 6532974

理论计算性质

• Acid pKa: 2.901041
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4499003
• LogD (pH = 7.4): -2.383265
• Log P: 1.1019605
• 摩尔折射率: 105.324 cm^3
• 极化性: 40.18247 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 8
• 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