(5Z)-11-cyclopropyl-5-[(2,3-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: 220569
• 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(c(OC)ccc3)OC)/C1=O)c(c1c(c2)CN(C2CC2)CO1)C
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)cc1c(c2C)OCN(C1)C1CC1
• InChI: InChI=1S/C23H23NO5/c1-13-21-15(11-24(12-28-21)16-7-8-16)9-17-20(25)19(29-22(13)17)10-14-5-4-6-18(26-2)23(14)27-3/h4-6,9-10,16H,7-8,11-12H2,1-3H3/b19-10-
• InChIKey: SPCBEHYOVMFELE-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-11-cyclopropyl-5-[(2,3-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: (5Z)-11-cyclopropyl-5-[(2,3-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: 164276479
• PubChem CID: 42506564

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: 42.026394 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