(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl morpholine-4-carboxylate

• ChemBase编号: 202058
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N1CCOCC1)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)N1CCOCC1
• InChI: InChI=1S/C22H21NO7/c1-26-17-6-3-14(11-19(17)27-2)12-20-21(24)16-5-4-15(13-18(16)30-20)29-22(25)23-7-9-28-10-8-23/h3-6,11-13H,7-10H2,1-2H3/b20-12-
• InChIKey: BPOLWCMPCFZSEI-NDENLUEZSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl morpholine-4-carboxylate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl morpholine-4-carboxylate

登记号

• PubChem SID: 164257968
• PubChem CID: 1762977

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.389499
• LogD (pH = 7.4): 2.389499
• Log P: 2.389499
• 摩尔折射率: 108.6497 cm^3
• 极化性: 41.414295 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5
• 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