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

• ChemBase编号: 210167
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)N1CCOCC1)cc2
• Canonical SMILES: O=C(N1CCOCC1)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C24H21NO6/c1-15-17(12-16-4-2-3-5-20(16)29-15)13-22-23(26)19-7-6-18(14-21(19)31-22)30-24(27)25-8-10-28-11-9-25/h2-7,12-15H,8-11H2,1H3/b22-13-
• InChIKey: ZPLFTSHDSUOVSG-XKZIYDEJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266077
• PubChem CID: 16403161

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9721282
• LogD (pH = 7.4): 2.9721282
• Log P: 2.9721282
• 摩尔折射率: 114.7193 cm^3
• 极化性: 43.41771 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 3
• 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