(5E)-11-cyclopropyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase编号: 220941
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c(O/C(=C/c3c(cc(cc3)OC)OC)/C1=O)c(c1c(c2)CN(C2CC2)CO1)C
• Canonical SMILES: COc1cc(OC)ccc1/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)C1CC1
• InChI: InChI=1S/C23H23NO5/c1-13-22-15(11-24(12-28-22)16-5-6-16)8-18-21(25)20(29-23(13)18)9-14-4-7-17(26-2)10-19(14)27-3/h4,7-10,16H,5-6,11-12H2,1-3H3/b20-9+
• InChIKey: XCDXSZASSBJQJT-AWQFTUOYSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-11-cyclopropyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC传统名: (5E)-11-cyclopropyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

登记号

• PubChem SID: 164276851
• PubChem CID: 42507042

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5804121
• LogD (pH = 7.4): 3.58812
• Log P: 3.5882192
• 摩尔折射率: 110.0715 cm^3
• 极化性: 42.02414 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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